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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-11-30 15:51:45 UTC

Update Date

2023-02-21 17:17:57 UTC

HMDB ID

HMDB0013253

Secondary Accession Numbers

HMDB13253

Metabolite Identification

Common Name

N-Acetylhistamine

Description

N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(2-Acetamidoethyl)imidazole	ChEBI
4-(2-Acetylaminoethyl)imidazole	ChEBI
4-(beta-Acetylaminoethyl)imidazole	ChEBI
alpha-N-Acetylhistamine	ChEBI
N-[2-(1H-IMIDAZOL-4-yl)ethyl]acetamide	ChEBI
Nalpha-acetylhistamine	ChEBI
Nomega-acetylhistamine	ChEBI
Omega-N-acetylhistamine	ChEBI
4-(b-Acetylaminoethyl)imidazole	Generator
4-(Β-acetylaminoethyl)imidazole	Generator
a-N-Acetylhistamine	Generator
Α-N-acetylhistamine	Generator
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9ci)	HMDB
Acetamide, N-(2-imidazol-4-ylethyl)- (8ci)	HMDB
Acetamide, {n-[2-(1H-imidazol-4-yl)ethyl]-}	HMDB
Acetylhistamine	HMDB
AHN	HMDB
Imidazole C-4(5) deriv. 1	HMDB
N'-acetylhistamine	HMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide	HMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)	HMDB
N-(2-(Imidazol-4-yl)ethyl)acetamide	HMDB
N-(2-Imidazol-4-ylethyl)-acetamide	HMDB
N-.Omega.-acetylhistamine	HMDB
N-Omega-acetyl-histamine	HMDB
N-Omega-acetylhistamine	HMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-acetamide	HMDB
N-[2-(3H-Imidazol-4-yl)ethyl]acetamide	HMDB
N-Acetylhistamine	KEGG

Chemical Formula

C₇H₁₁N₃O

Average Molecular Weight

153.1817

Monoisotopic Molecular Weight

153.090211989

IUPAC Name

N-[2-(1H-imidazol-5-yl)ethyl]acetamide

Traditional Name

N-acetylhistamine

CAS Registry Number

673-49-4

SMILES

CC(=O)NCCC1=CN=CN1

InChI Identifier

InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

InChI Key

XJWPISBUKWZALE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

N-acetyl-2-arylethylamines

Alternative Parents

Substituents

N-acetyl-2-arylethylamine
Azole
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

imidazoles (CHEBI:28483 )
acetamides (CHEBI:28483 )

Ontology

Not Available

Feces (PMID: 27543620)

Source

Exogenous

Exogenous (HMDB: HMDB0013253)

Food

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Endogenous

Endogenous (HMDB: HMDB0013253)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8408 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.67 m³·mol⁻¹	ChemAxon
Polarizability	16.24 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
DarkChem	[M+H]+	133.206	31661259
DarkChem	[M-H]-	129.695	31661259
DeepCCS	[M+H]+	131.136	30932474
DeepCCS	[M-H]-	127.704	30932474
DeepCCS	[M-2H]-	164.995	30932474
DeepCCS	[M+Na]+	140.34	30932474
AllCCS	[M+H]+	133.1	32859911
AllCCS	[M+H-H2O]+	128.7	32859911
AllCCS	[M+NH4]+	137.1	32859911
AllCCS	[M+Na]+	138.3	32859911
AllCCS	[M-H]-	133.0	32859911
AllCCS	[M+Na-2H]-	134.5	32859911
AllCCS	[M+HCOO]-	136.2	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.	2.16 minutes	32390414
Predicted by Siyang on May 30, 2022	8.4333 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.86 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	204.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	407.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	63.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	45.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	259.9 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	239.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	696.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	562.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	38.8 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	753.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	403.9 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	215.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylhistamine	CC(=O)NCCC1=CN=CN1	2653.3	Standard polar	33892256
N-Acetylhistamine	CC(=O)NCCC1=CN=CN1	1715.3	Standard non polar	33892256
N-Acetylhistamine	CC(=O)NCCC1=CN=CN1	1816.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetylhistamine,1TMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	1715.1	Semi standard non polar	33892256
N-Acetylhistamine,1TMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	1834.0	Standard non polar	33892256
N-Acetylhistamine,1TMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C	2259.5	Standard polar	33892256
N-Acetylhistamine,1TMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C	1824.3	Semi standard non polar	33892256
N-Acetylhistamine,1TMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C	1736.6	Standard non polar	33892256
N-Acetylhistamine,1TMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C	2352.4	Standard polar	33892256
N-Acetylhistamine,2TMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	1815.5	Semi standard non polar	33892256
N-Acetylhistamine,2TMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	1901.3	Standard non polar	33892256
N-Acetylhistamine,2TMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C)[Si](C)(C)C	2077.1	Standard polar	33892256
N-Acetylhistamine,1TBDMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	1910.1	Semi standard non polar	33892256
N-Acetylhistamine,1TBDMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2071.2	Standard non polar	33892256
N-Acetylhistamine,1TBDMS,isomer #1	CC(=O)N(CCC1=CN=C[NH]1)[Si](C)(C)C(C)(C)C	2369.3	Standard polar	33892256
N-Acetylhistamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	2092.2	Semi standard non polar	33892256
N-Acetylhistamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	1957.9	Standard non polar	33892256
N-Acetylhistamine,1TBDMS,isomer #2	CC(=O)NCCC1=CN=CN1[Si](C)(C)C(C)(C)C	2427.4	Standard polar	33892256
N-Acetylhistamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2276.2	Semi standard non polar	33892256
N-Acetylhistamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2327.9	Standard non polar	33892256
N-Acetylhistamine,2TBDMS,isomer #1	CC(=O)N(CCC1=CN=CN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2244.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - N-Acetylhistamine GC-MS (2 TMS)	splash10-0uxr-3900000000-d8ae05cd513aafb1e8b8	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Acetylhistamine GC-MS (Non-derivatized)	splash10-0uxr-3900000000-d8ae05cd513aafb1e8b8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - N-Acetylhistamine GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-2dfb1ae92e261d890924	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylhistamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-9200000000-c2cd0a732f2c5054c24d	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylhistamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetylhistamine 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 - N-Acetylhistamine LC-ESI-QQ , negative-QTOF	splash10-0udi-0900000000-d0bc73206be68067f9a5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , negative-QTOF	splash10-03di-0900000000-835331e6a6b0dc9ff0bb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , negative-QTOF	splash10-03di-4900000000-57a127cb56f0680d010c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , negative-QTOF	splash10-001i-9200000000-0b6fc56d8ae42e3e9d68	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , negative-QTOF	splash10-001i-9000000000-e259ccc99fabcad89477	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , positive-QTOF	splash10-0udi-0900000000-27c24608d70cabc3f3be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , positive-QTOF	splash10-0002-9500000000-f695664eaae1501afed2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , positive-QTOF	splash10-0002-9000000000-2ac0af2751c6c863cf8b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , positive-QTOF	splash10-0002-9000000000-8063da1e33f922c07a87	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine LC-ESI-QQ , positive-QTOF	splash10-014j-9000000000-fba02d7e1796abce7418	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 10V, Positive-QTOF	splash10-0002-9700000000-e9275a5f9b9bfd4fa339	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 30V, Positive-QTOF	splash10-0002-9000000000-2e4192f9db4adb25cbe7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 0V, Positive-QTOF	splash10-0udi-2900000000-9cce9f1ebcda40f2f0df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 35V, Positive-QTOF	splash10-0002-9200000000-636d6bfe4e0886f5fe85	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 0V, Positive-QTOF	splash10-0udi-1900000000-bfb58634d27518bf23c4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 10V, Positive-QTOF	splash10-0002-9600000000-0ade06e0ddc403d2ba23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 10V, Positive-QTOF	splash10-0f6t-8900000000-98c9eea3bd9e72514a9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 30V, Positive-QTOF	splash10-0002-9000000000-ab0bdee2f1ac65414e40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-Acetylhistamine 30V, Negative-QTOF	splash10-001i-9200000000-b9a62e0f9ec59ff00801	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 10V, Positive-QTOF	splash10-0ik9-1900000000-5311bce7d65a52133abd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 20V, Positive-QTOF	splash10-03di-9700000000-63ea38d6f6a6d3615d9a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 40V, Positive-QTOF	splash10-015d-9000000000-6f330be8167d7f408e1d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 10V, Negative-QTOF	splash10-0udi-1900000000-5422a39dc096efcd42eb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 20V, Negative-QTOF	splash10-0nn9-7900000000-0c01f02bfbb10b61d801	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetylhistamine 40V, Negative-QTOF	splash10-052f-9000000000-b8d5d859032983134900	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Not Available

Biospecimen Locations

Blood
Feces
Urine

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	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04622

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

Not Available

METLIN ID

Not Available

PubChem Compound

69602

PDB ID

AHN

ChEBI ID

28483

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1267551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Glutaminyl-peptide cyclotransferase

General function:: Involved in peptidase activity
Specific function:: Responsible for the biosynthesis of pyroglutamyl peptides. Has a bias against acidic and tryptophan residues adjacent to the N-terminal glutaminyl residue and a lack of importance of chain length after the second residue. Also catalyzes N-terminal pyroglutamate formation. In vitro, catalyzes pyroglutamate formation of N-terminally truncated form of APP amyloid-beta peptides [Glu-3]-beta-amyloid. May be involved in the N-terminal pyroglutamate formation of several amyloid-related plaque-forming peptides.
Gene Name:: QPCT
Uniprot ID:: Q16769
Molecular weight:: 40876.14

Showing metabocard for N-Acetylhistamine (HMDB0013253)

MOL for HMDB0013253 (N-Acetylhistamine)

3D MOL for HMDB0013253 (N-Acetylhistamine)

3D SDF for HMDB0013253 (N-Acetylhistamine)

3D-SDF for HMDB0013253 (N-Acetylhistamine)

PDB for HMDB0013253 (N-Acetylhistamine)

3D PDB for HMDB0013253 (N-Acetylhistamine)

SMILES for HMDB0013253 (N-Acetylhistamine)

INCHI for HMDB0013253 (N-Acetylhistamine)

Structure for HMDB0013253 (N-Acetylhistamine)

3D Structure for HMDB0013253 (N-Acetylhistamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes