ContaminantDB: Cephaloridine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:38:42 UTC

Update Date

2026-03-26 20:45:21 UTC

Accession Number

CHEM016622

Identification

Common Name

Cephaloridine

Class

Small Molecule

Description

A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ChEBI
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid	ChEBI
Cefaloridin	ChEBI
Cefaloridina	ChEBI
Cefaloridinum	ChEBI
Cefalorizin	ChEBI
Ceflorin	ChEBI
Cepaloridin	ChEBI
Cepalorin	ChEBI
Cephaloridin	ChEBI
Cephaloridine	ChEBI
Cephaloridinum	ChEBI
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate	ChEBI
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate	ChEBI
Kefloridin	Kegg
(6R,7R)-8-oxo-3-(Pyridinium-1-ylmethyl)-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanate	Generator
N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylic acid	Generator
N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylic acid	Generator
Cephalomycine	MeSH
Ceporin	MeSH
Cefaloridine	MeSH, KEGG
CER	KEGG

Chemical Formula

C₁₉H₁₇N₃O₄S₂

Average Molecular Mass

415.486 g/mol

Monoisotopic Mass

415.066 g/mol

CAS Registry Number

50-59-9

IUPAC Name

1-{[(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 Name

deflorin

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 Identifier

InChI=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 Key

CZTQZXZIADLWOZ-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3537 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0072 g/L	ALOGPS
logP	-0.78	ALOGPS
logP	-2.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-0.017	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.8 m³·mol⁻¹	ChemAxon
Polarizability	41.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-e2edf9a3a963423725ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2502900000-c99ce0a400dc9ef56776	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-9231000000-f2a060a17d183c3ebdfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0201900000-7829e29c2904692d1cbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1112900000-d56e7403c0a2fa1f4b61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9310000000-4c62f0e9fad5ef85cf83	Spectrum