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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:40 UTC

Update Date

2022-03-07 02:53:24 UTC

HMDB ID

HMDB0032593

Secondary Accession Numbers

HMDB32593

Metabolite Identification

Common Name

4-(Hydroxymethyl)benzenediazonium(1+)

Description

4-(Hydroxymethyl)benzenediazonium(1+), also known as 4-hmbdi, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Based on a literature review very few articles have been published on 4-(Hydroxymethyl)benzenediazonium(1+).

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Hydroxymethyl)-benzenediazonium	HMDB
4-(Hydroxymethyl)benzenediazonium ion	HMDB
4-(Hydroxymethyl)benzenediazonium sulfate	HMDB
4-(Hydroxymethyl)benzenediazonium sulphate	HMDB
4-(Hydroxymethyl)benzenediazonium tetrafluoroborate	HMDB
4-Hmbdi	HMDB
4-(Hydroxymethyl)benzenediazonium ion, tetrafluoroborate (1-)	HMDB

Chemical Formula

C₇H₇N₂O

Average Molecular Weight

135.1433

Monoisotopic Molecular Weight

135.055837856

IUPAC Name

4-(hydroxymethyl)benzene-1-diazonium

Traditional Name

4-(hydroxymethyl)benzenediazonium

CAS Registry Number

78246-53-4

SMILES

OCC1=CC=C(C=C1)[N+]#N

InChI Identifier

InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1

InChI Key

BTKRSPXVXZNYGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
Organic diazonium salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032593)
Cytoplasm (HMDB: HMDB0032593)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032593)

Source

Endogenous

Endogenous (HMDB: HMDB0032593)

Plant

Plant (HMDB: HMDB0032593)

Exogenous

Food

Food (HMDB: HMDB0032593)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0032593)

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
Water Solubility	0.64 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.04	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.52 m³·mol⁻¹	ChemAxon
Polarizability	13.64 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
DeepCCS	[M+H]+	131.387	30932474
DeepCCS	[M-H]-	128.812	30932474
DeepCCS	[M-2H]-	165.529	30932474
DeepCCS	[M+Na]+	140.28	30932474
AllCCS	[M+H]+	127.3	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	131.6	32859911
AllCCS	[M+Na]+	132.8	32859911
AllCCS	[M-H]-	128.6	32859911
AllCCS	[M+Na-2H]-	130.3	32859911
AllCCS	[M+HCOO]-	132.1	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.	1.35 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7608 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.51 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	51.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1346.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	367.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	112.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	223.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	332.6 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	376.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	191.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	286.5 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	1038.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	261.2 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	158.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Hydroxymethyl)benzenediazonium(1+)	OCC1=CC=C(C=C1)[N+]#N	2382.2	Standard polar	33892256
4-(Hydroxymethyl)benzenediazonium(1+)	OCC1=CC=C(C=C1)[N+]#N	1421.0	Standard non polar	33892256
4-(Hydroxymethyl)benzenediazonium(1+)	OCC1=CC=C(C=C1)[N+]#N	1472.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Hydroxymethyl)benzenediazonium(1+),1TMS,isomer #1	C[Si](C)(C)OCC1=CC=C([N+]#N)C=C1	1468.7	Semi standard non polar	33892256
4-(Hydroxymethyl)benzenediazonium(1+),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=C([N+]#N)C=C1	1692.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3900000000-5093e7ffbd5f9ebf0443	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9500000000-adabc83d0a7246601a55	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 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 - 4-(Hydroxymethyl)benzenediazonium(1+) 10V, Positive-QTOF	splash10-000i-0900000000-9d6492d37e283d543ac7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 20V, Positive-QTOF	splash10-004i-0900000000-3524972b0cacb6420dbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 40V, Positive-QTOF	splash10-03gi-9600000000-8631c62a8724ef867dcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 10V, Negative-QTOF	splash10-001i-0900000000-f83ee66cece103821309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 20V, Negative-QTOF	splash10-001i-0900000000-1806cc7b8f310264d59d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 40V, Negative-QTOF	splash10-01u0-9800000000-c7cbeff684d489e418f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 10V, Positive-QTOF	splash10-000i-0900000000-362d11c873a4247ce847	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 20V, Positive-QTOF	splash10-0a4i-3900000000-965256aba4154737d956	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Hydroxymethyl)benzenediazonium(1+) 40V, Positive-QTOF	splash10-0gb9-9000000000-b53068a50257a5b2be88	2021-09-22	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

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

FDB010530

KNApSAcK ID

Not Available

Chemspider ID

109629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122997

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 4-(Hydroxymethyl)benzenediazonium(1+) (HMDB0032593)

MOL for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

3D MOL for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

3D SDF for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

3D-SDF for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

PDB for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

3D PDB for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

SMILES for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

INCHI for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

Structure for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

3D Structure for HMDB0032593 (4-(Hydroxymethyl)benzenediazonium(1+))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra