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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:41 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040436
Secondary Accession Numbers
  • HMDB40436
Metabolite Identification
Common Nameendo-1,4-beta-Xylanase
Descriptionendo-1,4-beta-Xylanase belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review very few articles have been published on endo-1,4-beta-Xylanase.
Structure
Data?1563863550
Synonyms
ValueSource
endo-1,4-b-XylanaseGenerator
endo-1,4-Β-xylanaseGenerator
1,4-b-D-Xylan xylanohydrolaseHMDB
311-09-1 (Di-chloride)HMDB
BenzoquinoniumHMDB
E.C. 3.2.1.8HMDB
EndoxylanaseHMDB
PentosanaseHMDB
XylanaseHMDB
(2,5-Benzoquinonylenebisiminotrimethylene)bis(benzyldiethylammonium)MeSH
Mytolon chlorideMeSH
Benzoquinonium dichlorideMeSH
Chemical FormulaC34H50N4O2
Average Molecular Weight546.7864
Monoisotopic Molecular Weight546.393376864
IUPAC Namebenzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium
Traditional Namebenzyl({3-[(4-{[3-(benzyldiethylammonio)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium
CAS Registry Number9025-57-4
SMILES
CC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C34H48N4O2/c1-5-37(6-2,27-29-17-11-9-12-18-29)23-15-21-35-31-25-34(40)32(26-33(31)39)36-22-16-24-38(7-3,8-4)28-30-19-13-10-14-20-30/h9-14,17-20,25-26H,5-8,15-16,21-24,27-28H2,1-4H3/p+2
InChI KeyYERABYSOHUZTPQ-UHFFFAOYSA-P
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Benzylamine
  • P-benzoquinone
  • Phenylmethylamine
  • Quinone
  • Aralkylamine
  • Tetraalkylammonium salt
  • Vinylogous amide
  • Quaternary ammonium salt
  • Ketone
  • Cyclic ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic salt
  • Amine
  • Carbonyl group
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP3.06ALOGPS
logP-3.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.2 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity193.64 m³·mol⁻¹ChemAxon
Polarizability63.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+226.40431661259
DarkChem[M-H]-219.33531661259
DeepCCS[M+H]+220.11530932474
DeepCCS[M-H]-217.7230932474
DeepCCS[M-2H]-250.60330932474
DeepCCS[M+Na]+226.49830932474
AllCCS[M+H]+239.132859911
AllCCS[M+H-H2O]+238.032859911
AllCCS[M+NH4]+240.132859911
AllCCS[M+Na]+240.432859911
AllCCS[M-H]-224.732859911
AllCCS[M+Na-2H]-225.932859911
AllCCS[M+HCOO]-227.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
endo-1,4-beta-XylanaseCC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C15811.7Standard polar33892256
endo-1,4-beta-XylanaseCC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C12786.5Standard non polar33892256
endo-1,4-beta-XylanaseCC[N+](CC)(CCCNC1=CC(=O)C(NCCC[N+](CC)(CC)CC2=CC=CC=C2)=CC1=O)CC1=CC=CC=C14507.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
endo-1,4-beta-Xylanase,1TMS,isomer #1CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)CC1=CC=CC=C14750.4Semi standard non polar33892256
endo-1,4-beta-Xylanase,1TMS,isomer #1CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)CC1=CC=CC=C14374.4Standard non polar33892256
endo-1,4-beta-Xylanase,2TMS,isomer #1CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)[Si](C)(C)C)CC1=CC=CC=C14523.3Semi standard non polar33892256
endo-1,4-beta-Xylanase,2TMS,isomer #1CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C)=CC1=O)[Si](C)(C)C)CC1=CC=CC=C14138.1Standard non polar33892256
endo-1,4-beta-Xylanase,1TBDMS,isomer #1CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)CC1=CC=CC=C14994.2Semi standard non polar33892256
endo-1,4-beta-Xylanase,1TBDMS,isomer #1CC[N+](CC)(CCCNC1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)CC1=CC=CC=C14537.4Standard non polar33892256
endo-1,4-beta-Xylanase,2TBDMS,isomer #1CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C14923.0Semi standard non polar33892256
endo-1,4-beta-Xylanase,2TBDMS,isomer #1CC[N+](CC)(CCCN(C1=CC(=O)C(N(CCC[N+](CC)(CC)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC1=O)[Si](C)(C)C(C)(C)C)CC1=CC=CC=C14408.9Standard non polar33892256
Spectra

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020176
KNApSAcK IDNot Available
Chemspider ID9025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9394
PDB IDNot Available
ChEBI ID173301
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1678941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .