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Showing Compound Fd&c red no. 3, calcium lake (FDB009425)

Record Information
Version1.0
Creation date2010-04-08 22:08:34 UTC
Update date2018-05-28 23:23:38 UTC
Primary IDFDB009425
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFd&c red no. 3, calcium lake
DescriptionCefdinir, also known as CFDN or cefzon, belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on Cefdinir.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP0.02ALOGPS
logP-1.7ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.74ChemAxon
pKa (Strongest Basic)7.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area158.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.34 m³·mol⁻¹ChemAxon
Polarizability36.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H13N5O5S2
IUPAC name(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI IdentifierInChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
InChI KeyRTXOFQZKPXMALH-GHXIOONMSA-N
Isomeric SMILES[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O
Average Molecular Weight395.414
Monoisotopic Molecular Weight395.035809931
Classification
Description Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporins
Alternative Parents
Substituents
  • Cephalosporin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Meta-thiazine
  • 1,3-thiazol-2-amine
  • Azole
  • Ketoxime
  • Tertiary carboxylic acid amide
  • Thiazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Azetidine
  • Carboxamide group
  • Amino acid
  • Thioether
  • Azacycle
  • Dialkylthioether
  • Hemithioaminal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFd&c blue no. 2, calcium lake, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-4922000000-dc82c787eb5267828736Spectrum
Predicted GC-MSFd&c blue no. 2, calcium lake, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-8912300000-c4af10b287884f316c7aSpectrum
Predicted GC-MSFd&c blue no. 2, calcium lake, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-004i-2983000000-72bf1ac3398fbaa1531b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-004i-2983000000-72bf1ac3398fbaa1531b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-004i-0940000000-22c931e68a248ca65fb22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-057i-0940000000-c771fc0fdf4c0f1865d12021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-3986000000-29ff02cc01fe7ad5cf7c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i1-5931000000-530ddcf0eb776ea863d12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aba-9310000000-6b26289821c95ff831b12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0395000000-7d34c89c2566c38ee6d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-1942000000-fa07a7e2149c3ada059f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-b9cfff965d6914b745112016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01r6-0039000000-a05fdfee50b5c2b9122f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ft-3914000000-a5b0b3a2c7f3957501482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-9701000000-e910b2ccda6b75f1fdd72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-a9ee333d89718b0fbfe82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004m-0935000000-0725af96cc248f3dbbee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g7j-0912000000-4dc8a30c367d691d4abc2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1353
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference