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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:48:08 UTC
Update Date2021-09-24 12:48:08 UTC
HMDB IDHMDB0304826
Secondary Accession NumbersNone
Metabolite Identification
Common NameBromelains
DescriptionEnzymes occurring in pineapple juice (Ananas sativus); used in tenderising meat and chill-proofing beer [DFC]. Along with papain, bromelain is one of the most popular substances to use for meat tenderizing.; Bromelain can refer to one of two protease enzymes extracted from the plant family Bromeliaceae, or it can refer to a combination of those enzymes along with other compounds produced in an extract. [BioSpider]. Bromelains is found in pineapple and fruits.
Structure
Thumb
Synonyms
ValueSource
Nembutal sodiumKegg
Sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olic acidGenerator
Monosodium salt pentobarbitalMeSH
PentobarbitalMeSH
PentobarbitoneMeSH
SagatalMeSH
DiabutalMeSH
MebubarbitalMeSH
NembutalMeSH
MebumalMeSH
EtaminalMeSH
EthaminalMeSH
Pentobarbital, monosodium saltMeSH
Chemical FormulaC11H17N2NaO3
Average Molecular Weight248.254
Monoisotopic Molecular Weight248.113687095
IUPAC Namesodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate
Traditional Namesodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)pyrimidin-4-olate
CAS Registry NumberNot Available
SMILES
[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]
InChI Identifier
InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChI KeyQGMRQYFBGABWDR-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentBarbituric acid derivatives
Alternative Parents
Substituents
  • Barbiturate
  • N-acyl urea
  • Ureide
  • 1,3-diazinane
  • Dicarboximide
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Azacycle
  • Carbene-type 1,3-dipolar compound
  • Organic 1,3-dipolar compound
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic salt
  • Organic sodium salt
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Industrial applicationBiological 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
logP2.22ALOGPS
logP2.63ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.74ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.2 m³·mol⁻¹ChemAxon
Polarizability22.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+180.61132859911
AllCCS[M+H-H2O]+177.43932859911
AllCCS[M+Na]+184.39632859911
AllCCS[M+NH4]+183.55132859911
AllCCS[M-H]-153.74932859911
AllCCS[M+Na-2H]-154.42932859911
AllCCS[M+HCOO]-155.27732859911
DeepCCS[M+H]+158.55130932474
DeepCCS[M-H]-156.19330932474
DeepCCS[M-2H]-189.93530932474
DeepCCS[M+Na]+165.49130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 10V, Positive-QTOFsplash10-0002-7190000000-eec15e20d0a156e71f222019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 20V, Positive-QTOFsplash10-052g-9770000000-bd1aa3d56755cce160582019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 40V, Positive-QTOFsplash10-0006-9000000000-27b3b12bd8afcfd82ded2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 10V, Negative-QTOFsplash10-000w-3590000000-c300861382ca87b5ed292019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 20V, Negative-QTOFsplash10-0006-9300000000-5e32d57457c911eb7d062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromelains 40V, Negative-QTOFsplash10-0006-9700000000-5a466fde2779164bb06a2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDBSALT000442
Phenol Explorer Compound IDNot Available
FooDB IDFDB001083
KNApSAcK IDNot Available
Chemspider ID5762
KEGG Compound IDC07423
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5982
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available