Bovine Metabolome Database: Showing metabocard for Glutaral (BMDB0063666)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:45:23 UTC

Update Date

2020-04-22 15:54:36 UTC

BMDB ID

BMDB0063666

Secondary Accession Numbers

BMDB63666

Metabolite Identification

Common Name

Glutaral

Description

Glutaral, also known as 1,5-pentanedial or relugan GT, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Based on a literature review a significant number of articles have been published on Glutaral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Diformylpropane	ChEBI
1,5-Pentanedial	ChEBI
1,5-Pentanedione	ChEBI
Glutaralum	ChEBI
Glutardialdehyde	ChEBI
Glutaric acid dialdehyde	ChEBI
Glutaric dialdehyde	ChEBI
PENTANEDIAL	ChEBI
Glutaraldehyde	Kegg
Sonacide	Kegg
Sterihyde L	Kegg
Glutarate dialdehyde	Generator
1,3-Diformyl propane	HMDB
Aldehyd glutarowy	HMDB
Aldesan	HMDB
Aldesen	HMDB
Alhydex	HMDB
Aqucar	HMDB
Bactron K31	HMDB
Cidex	HMDB
Cidex 7	HMDB
Coldcide-25 microbiocide	HMDB
Dioxopentane	HMDB
Diswart	HMDB
Gludesin	HMDB
Glutaclean	HMDB
Glutaral(usan)	HMDB
Glutaral, inn, usan	HMDB
Glutaraldehyd	HMDB
GLUTARALDEHYDE, 25% soln	HMDB
Glutarex 28	HMDB
Glutaric aldehyde	HMDB
Glutarol	HMDB
Glutarol-1,5-pentanedial	HMDB
Gluteraldehyde	HMDB
Glutural	HMDB
Hospex	HMDB
Novaruca	HMDB
Pentane-1,5-dial	HMDB
Pentanedial, homopolymer	HMDB
Poly(glutaraldehyde)	HMDB
Polyglutaraldehyde	HMDB
Potentiated acid glutaraldehyde	HMDB
Protectol gda, GT 50	HMDB
PTD	HMDB
Relugan GT	HMDB
Relugan GT 50	HMDB
Relugan GTW	HMDB
Sporicidin	HMDB
Sterihyde	HMDB
Ucarcide	HMDB
Ucarcide 225	HMDB
Ucarcide 250	HMDB
Ucarset	HMDB
Veruca-sep	HMDB
Verucasep	HMDB
Virsal	HMDB
Bode brand OF glutaral	HMDB
Cahill may roberts brand OF glutaral	HMDB
Ecolab brand OF glutaral	HMDB
Johnson and johnson brand OF glutaral	HMDB
Sekumatic	HMDB
Dermatech brand OF glutaral	HMDB
Bioglan brand OF glutaral	HMDB
Dermal brand OF glutaral	HMDB
Korsolex	HMDB
Glutaral	ChEBI

Chemical Formula

C₅H₈O₂

Average Molecular Weight

100.1158

Monoisotopic Molecular Weight

100.0524295

IUPAC Name

pentanedial

Traditional Name

glutaraldehyde

CAS Registry Number

Not Available

SMILES

O=CCCCC=O

InChI Identifier

InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

InChI Key

SXRSQZLOMIGNAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dialdehyde (CHEBI:64276 )
a small molecule (CPD-9052 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	0.93	ALOGPS
logP	-0.27	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	16.71	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	26.29 m³·mol⁻¹	ChemAxon
Polarizability	10.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-0a4ee2dd933655592450	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01ri-9700000000-f57095cd51cc37e0d7a3	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-dd92f21c1ce5119db510	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9300000000-76b0fc068fee42644fc2	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000j-9800000000-94fe793f87572c27bb9a	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-0a4ee2dd933655592450	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01ri-9700000000-f57095cd51cc37e0d7a3	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-dd92f21c1ce5119db510	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9300000000-76b0fc068fee42644fc2	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000j-9800000000-94fe793f87572c27bb9a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ki6-9100000000-cfa97d859341d5a8a98c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3900000000-bc108f2306fdca4e0382	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-9600000000-60975f1f307715d9b0d3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-3412a4cfb16ff54d74e4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-81901fd58364994a5875	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-7ff4a53524c469d839d9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5385f2190cb9325cbf48	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-9000000000-01268815ce26388873d1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9000000000-bb0306a62f1938089426	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-888cc9796657744c62a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-5a379556e2dd729948e1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-106ecb37822a8cbb59a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-382f529883be84d59740	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-c4b5ba9226999878f5b6	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer