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Showing Compound Tannase (FDB020181)

Record Information
Version1.0
Creation date2010-04-08 22:14:51 UTC
Update date2015-07-21 06:43:22 UTC
Primary IDFDB020181
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTannase
DescriptionProcessing aid for the manuf. of cold-water sol. tea beverages. Hydrolyses digallate to 2 gallate mols.; also hydrolyses ester links in other tannates In enzymology, a tannase (EC 3.1.1.20) is an enzyme that catalyzes the chemical reaction; Nalidixic acid is a quinolone antibacterial agent for oral administration. Nalidixic acid has marked antibacterial activity against gram-negative bacteria including Enterobacter species, Escherichia coli, Morganella Morganii
CAS Number389-08-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acidChEBI
1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeureChEBI
1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acidChEBI
1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acidChEBI
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acidChEBI
3-Carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-oneChEBI
Acide nalidixiqueChEBI
Acido nalidixicoChEBI
Acidum nalidixicumChEBI
NAKegg
NegGramKegg
1,4-Dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylateGenerator
1-Ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylateGenerator
1-Ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylateGenerator
1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylateGenerator
NalidixateGenerator
Acid, nalidixicHMDB
NevigramonHMDB
Sodium, nalidixateHMDB
Nalidixate sodiumHMDB
NalidixinHMDB
Sodium nalidixic acid, anhydrousHMDB
Anhydrous, nalidixate sodiumHMDB
Nalidixate sodium anhydrousHMDB
Sodium anhydrous, nalidixateHMDB
Sodium nalidixic acid, monohydrateHMDB
1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acidbiospider
1,4-dihydro-1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylateGenerator
1,4-dihydro-1-Ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acidChEBI
3-Carboxy-1-ethyl-7-methyl-1,8-naphthidin-4-onebiospider
3374-05-8 (hydrochloride salt, anhydrous)biospider
389-08-2 (FREE ACID)biospider
Acido nalidissicobiospider
Acido nalidissico [dcit]biospider
Betaxinabiospider
Cybisbiospider
Dixibenbiospider
Dixinalbiospider
E.C.3.1.1.20db_source
Eucistinbiospider
Innoxalonbiospider
Jicsronbiospider
Kusnarinbiospider
Naladixic acidbiospider
Naldixic acidbiospider
Nalidic acidbiospider
Nalidicronbiospider
Nalidixanbiospider
Nalidixic acidbiospider
Nalidixic acid (JP15/USP/INN)biospider
Nalidixic acid [usan:inn:ban:jan]biospider
NALIDIXIC ACID & CRL8131biospider
Nalidixinic acidbiospider
Nalitucsanbiospider
Nalixbiospider
Nalurinbiospider
Narigixbiospider
Naxurilbiospider
Neggrambiospider
Neggram (TN)biospider
Negrambiospider
Nicelatebiospider
NIXbiospider
Nogrambiospider
Poleonbiospider
Sicmylonbiospider
Specifenbiospider
Specifinbiospider
Tannin acylhydrolasedb_source
Unaserusbiospider
Uralginbiospider
Uribenbiospider
Uriclarbiospider
Urisalbiospider
Urodixinbiospider
Uromanbiospider
Uronegbiospider
Uronidixbiospider
Uropanbiospider
Wintomylonbiospider
Wintronbiospider
Predicted Properties
PropertyValueSource
Water Solubility2.3 g/LALOGPS
logP0.95ALOGPS
logP1.01ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)5.95ChemAxon
pKa (Strongest Basic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.5 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.82 m³·mol⁻¹ChemAxon
Polarizability23.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H12N2O3
IUPAC name1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
InChI IdentifierInChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
InChI KeyMHWLWQUZZRMNGJ-UHFFFAOYSA-N
Isomeric SMILESCCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
Average Molecular Weight232.2353
Monoisotopic Molecular Weight232.08479226
Classification
Description Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassNaphthyridines
Direct ParentNaphthyridine carboxylic acids and derivatives
Alternative Parents
Substituents
  • Naphthyridine carboxylic acid
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Methylpyridine
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKa8.6
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTannase, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fri-1790000000-92a3a10bfaccb41342fbSpectrum
Predicted GC-MSTannase, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-8290000000-87bbcaf099e222302f02Spectrum
Predicted GC-MSTannase, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTannase, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-014r-0590000000-0071689427e5460e95042017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-053i-2920000000-a81650e261062799ba892017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-0090000000-b3f65ce918413bce9fa82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014i-0090000000-0ff01a82dbce74faefc62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-014r-0790000000-46caea0fd853297971452017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-000i-0900000000-3572ae3957b712815a4f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0zgr-0900000000-a89fdf787950fb2d88c22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-0a4i-0290000000-db7256d80ff333bc00bf2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-015i-0590000000-938c78d9d632c54cdffe2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-014r-0590000000-0071689427e5460e95042017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-053i-2920000000-a81650e261062799ba892017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-001i-0190000000-9f01c18c495b232328002021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4i-0490000000-2fbf36cc9f6f88d4cd652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-0090000000-1d2b6985d9b92bbb98242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-001i-0090000000-3364d0d3d6ede5d5b1a42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0a4i-0950000000-f2b2776dbe2dc1e2e9be2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0pc0-0910000000-560515fc3b04b07a51e12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001r-3390000000-17e93f93f9a5f2cf26a12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-001i-1190000000-a192d15d35dfb6d306d72021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-fef5a9adccc5a0a5ec052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-0890000000-c72282680d1ade35245c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ds-1900000000-4659dda7bb11b31ca0ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0960000000-660f38f48e34b738382d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-76a76cfafed1c3238f422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-1b71f0a68ff3448016e32016-08-03View Spectrum
NMRNot Available
ChemSpider ID4268
ChEMBL IDCHEMBL5
KEGG Compound IDC05079
Pubchem Compound ID4421
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00779
HMDB IDHMDB14917
CRC / DFC (Dictionary of Food Compounds) IDMLN97-T:MLN97-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNIX
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDTannase
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference