FULLERS EARTH (CHEM005767)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:20 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005767
Identification
Common NameFULLERS EARTH
ClassSmall Molecule
DescriptionA cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateChEBI
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acidChEBI
CefaloridinChEBI
CefaloridinaChEBI
CefaloridinumChEBI
CefalorizinChEBI
CeflorinChEBI
CepaloridinChEBI
CepalorinChEBI
CephaloridinChEBI
CephaloridineChEBI
CephaloridinumChEBI
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylateChEBI
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylateChEBI
KefloridinKegg
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidGenerator
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanateGenerator
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylic acidGenerator
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylic acidGenerator
CephalomycineMeSH
CeporinMeSH
CefaloridineMeSH, KEGG
CERKEGG
Chemical FormulaC19H17N3O4S2
Average Molecular Mass415.486 g/mol
Monoisotopic Mass415.066 g/mol
CAS Registry Number8031-18-3
IUPAC Name1-{[(6R,7R)-2-carboxylato-7-{[1-hydroxy-2-(thiophen-2-yl)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium
Traditional Namedeflorin
SMILES[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CS1)C([O-])=O
InChI IdentifierInChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1
InChI KeyCZTQZXZIADLWOZ-CRAIPNDOSA-N
Chemical Taxonomy
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
  • Meta-thiazine
  • Pyridine
  • Pyridinium
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Thiophene
  • Azetidine
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Dialkylthioether
  • Hemithioaminal
  • Azacycle
  • Thioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic zwitterion
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP-0.78ALOGPS
logP-2.3ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-0.017ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area96.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.8 m³·mol⁻¹ChemAxon
Polarizability41.49 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-e2edf9a3a963423725ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2502900000-c99ce0a400dc9ef56776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00m0-9231000000-f2a060a17d183c3ebdfbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0201900000-7829e29c2904692d1cbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1112900000-d56e7403c0a2fa1f4b61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9310000000-4c62f0e9fad5ef85cf83Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09008
HMDB IDHMDB0303624
FooDB IDFDB009448
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCephaloridine
Chemspider ID5569
ChEBI ID3537
PubChem Compound ID5773
Kegg Compound IDC11754
YMDB IDNot Available
ECMDB IDECMDB20300
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12569987
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14226120
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2083978
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=29017833
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4868829
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5325246
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=5740219
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=724127