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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:52:09 UTC

Update Date

2021-09-26 23:02:24 UTC

HMDB ID

HMDB0250763

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Histidine

Description

L-Histidine, also known as histidina, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. In humans, L-histidine is involved in the methylhistidine metabolism pathway. L-Histidine is a bitter and odorless tasting compound. L-Histidine is found, on average, in the highest concentration within a few different foods, such as beluga whales (Delphinapterus leucas), milk (cow), and casein and in a lower concentration in corn grits, yams (Dioscorea), and jutes (Corchorus olitorius). L-Histidine has also been detected, but not quantified in, several different foods, such as horned melons (Cucumis metuliferus), sesame oil, european cranberries (Vaccinium oxycoccos), kumquats (Fortunella), and roselles (Hibiscus sabdariffa). This could make L-histidine a potential biomarker for the consumption of these foods. L-Histidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on L-Histidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Histidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Amino-1H-imidazole-4-propionic acid	ChEBI
DL-Histidine	ChEBI
Histidin	ChEBI
Histidina	ChEBI
a-Amino-1H-imidazole-4-propionate	Generator
a-Amino-1H-imidazole-4-propionic acid	Generator
alpha-Amino-1H-imidazole-4-propionate	Generator
Α-amino-1H-imidazole-4-propionate	Generator
Α-amino-1H-imidazole-4-propionic acid	Generator

Chemical Formula

C₆H₉N₃O₂

Average Molecular Weight

155.1546

Monoisotopic Molecular Weight

155.069476547

IUPAC Name

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

Traditional Name

histidine

CAS Registry Number

Not Available

SMILES

NC(CC1=CN=CN1)C(O)=O

InChI Identifier

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)

InChI Key

HNDVDQJCIGZPNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Azole
Imidazole
Heteroaromatic compound
Amino acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:27570 )
alpha-amino acid (CHEBI:27570 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-3.6	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.06 m³·mol⁻¹	ChemAxon
Polarizability	14.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	134.5	32859911
AllCCS	[M+H-H2O]+	130.1	32859911
AllCCS	[M+NH4]+	138.6	32859911
AllCCS	[M+Na]+	139.7	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	132.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Histidine	NC(CC1=CN=CN1)C(O)=O	2762.6	Standard polar	33892256
D-Histidine	NC(CC1=CN=CN1)C(O)=O	1634.4	Standard non polar	33892256
D-Histidine	NC(CC1=CN=CN1)C(O)=O	2175.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Histidine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	1825.1	Semi standard non polar	33892256
D-Histidine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	1788.9	Standard non polar	33892256
D-Histidine,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C	2282.2	Standard polar	33892256
D-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	1852.3	Semi standard non polar	33892256
D-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	1767.5	Standard non polar	33892256
D-Histidine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C	2457.6	Standard polar	33892256
D-Histidine,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	1952.4	Semi standard non polar	33892256
D-Histidine,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	1899.3	Standard non polar	33892256
D-Histidine,2TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C	2467.1	Standard polar	33892256
D-Histidine,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	1915.5	Semi standard non polar	33892256
D-Histidine,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	1794.4	Standard non polar	33892256
D-Histidine,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O	2457.8	Standard polar	33892256
D-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	1965.3	Semi standard non polar	33892256
D-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	1937.7	Standard non polar	33892256
D-Histidine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C)[Si](C)(C)C	2166.3	Standard polar	33892256
D-Histidine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	1917.3	Semi standard non polar	33892256
D-Histidine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	1842.8	Standard non polar	33892256
D-Histidine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C	2157.0	Standard polar	33892256
D-Histidine,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2076.3	Semi standard non polar	33892256
D-Histidine,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1967.4	Standard non polar	33892256
D-Histidine,3TMS,isomer #3	C[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2299.9	Standard polar	33892256
D-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2107.4	Semi standard non polar	33892256
D-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1999.4	Standard non polar	33892256
D-Histidine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2110.1	Standard polar	33892256
D-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2274.8	Semi standard non polar	33892256
D-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2250.6	Standard non polar	33892256
D-Histidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C	2451.4	Standard polar	33892256
D-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2356.3	Semi standard non polar	33892256
D-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2215.8	Standard non polar	33892256
D-Histidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN=CN1[Si](C)(C)C(C)(C)C	2558.5	Standard polar	33892256
D-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2371.1	Semi standard non polar	33892256
D-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2330.2	Standard non polar	33892256
D-Histidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C	2565.8	Standard polar	33892256
D-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2410.2	Semi standard non polar	33892256
D-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2250.4	Standard non polar	33892256
D-Histidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O	2565.2	Standard polar	33892256
D-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2616.2	Semi standard non polar	33892256
D-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2558.4	Standard non polar	33892256
D-Histidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=C[NH]1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2450.8	Standard polar	33892256
D-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2583.6	Semi standard non polar	33892256
D-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2494.4	Standard non polar	33892256
D-Histidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2445.6	Standard polar	33892256
D-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2739.7	Semi standard non polar	33892256
D-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2579.9	Standard non polar	33892256
D-Histidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2532.5	Standard polar	33892256
D-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.1	Semi standard non polar	33892256
D-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.7	Standard non polar	33892256
D-Histidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2484.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-5e6963983298535b27d8	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-amino-3-(1H-imidazol-5-yl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9100000000-ae0a0b81669663b3b4a5	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 45V, Positive-QTOF	splash10-053r-9000000000-1478106116309658fadd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 35V, Positive-QTOF	splash10-001i-9200000000-c7bde7fc68c95b650666	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 15V, Positive-QTOF	splash10-0bt9-0900000000-5ae6a574e7140a379bbd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 25V, Positive-QTOF	splash10-03di-4900000000-1236c6813216a3650ccc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 25V, Positive-QTOF	splash10-03di-3900000000-7eed8a793aebb339a1a1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 45V, Positive-QTOF	splash10-053r-9000000000-2dd5486f7b3241685315	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOF	splash10-0gw0-0900000000-a0cbbe99d0c71d0ff5c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOF	splash10-0udi-0900000000-39864028be32b684b6b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOF	splash10-03di-0900000000-c792e4d6040e598120d3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOF	splash10-08g0-0900000000-9089f7d82f3446b94c4f	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 20V, Positive-QTOF	splash10-03di-7900000000-717ec4c802609a81cf53	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 40V, Positive-QTOF	splash10-0f89-9000000000-03526fc1a092a64548b9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOF	splash10-0udi-1900000000-b23127c1801c4cf851ed	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOF	splash10-0ul9-8900000000-c5317c32047bfd386dae	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 40V, Negative-QTOF	splash10-007o-9000000000-e9c8ee81851c24c3bc0d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 10V, Positive-QTOF	splash10-08fr-0900000000-2c5b01f968746b87ab67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 20V, Positive-QTOF	splash10-03dl-6900000000-ab46f486b2b76d433d32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 40V, Positive-QTOF	splash10-053u-9000000000-e3d5332f624d684d2d2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 10V, Negative-QTOF	splash10-0udr-1900000000-4ca598739f604c4fdd39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 20V, Negative-QTOF	splash10-0006-9300000000-4ce447c349d8c431928b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Histidine 40V, Negative-QTOF	splash10-00kf-9000000000-cafb1c651f51cab7cf44	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Histidine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

27570

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1107681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for D-Histidine (HMDB0250763)

MOL for HMDB0250763 (D-Histidine)

3D MOL for HMDB0250763 (D-Histidine)

3D SDF for HMDB0250763 (D-Histidine)

3D-SDF for HMDB0250763 (D-Histidine)

PDB for HMDB0250763 (D-Histidine)

3D PDB for HMDB0250763 (D-Histidine)

SMILES for HMDB0250763 (D-Histidine)

INCHI for HMDB0250763 (D-Histidine)

Structure for HMDB0250763 (D-Histidine)

3D Structure for HMDB0250763 (D-Histidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra