Showing Compound Floridin (FDB016901)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:43 UTC

Update date

2018-05-29 01:28:47 UTC

Primary ID

FDB016901

Secondary Accession Numbers

FDB009448

Chemical Information

FooDB Name

Floridin

Description

Cefaloridine, also known as ceflorin or cephalomycine, 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. Cefaloridine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Cefaloridine.

CAS Number

50-59-9

Structure

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

Synonyms

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Synonym	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
(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
7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid	ChEBI
Cefaloridin	ChEBI
Cefaloridina	ChEBI
Cefaloridine	MeSH, KEGG
Cefaloridinum	ChEBI
Cefalorizin	ChEBI
Ceflorin	ChEBI

Showing 1 to 10 of 25 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C19H17N3O4S2

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

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

Isomeric 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

Average Molecular Weight

415.486

Monoisotopic Molecular Weight

415.066047427

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.

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 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Al 12.25%; H 0.55%; Mg 2.21%; Na 2.09%; O 52.30%; Si 30.60%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-e2edf9a3a963423725ec	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2502900000-c99ce0a400dc9ef56776	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-9231000000-f2a060a17d183c3ebdfb	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0201900000-7829e29c2904692d1cbc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1112900000-d56e7403c0a2fa1f4b61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9310000000-4c62f0e9fad5ef85cf83	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HMQ86-I:KTY16-F

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Floridin (FDB016901)

Structure for FDB016901 (Floridin)