Cephalosporin C zinc salt , CAS No.59143-60-1

CAS: 59143-60-1 Cat. No.: C337167 Molecular Weight: 478.78 EC Number: 261-624-9 PubChem CID: 11957494

Synonyms

LP00281 | HY-B1299A | 7AX8Y0VD4W | Tox21_500281 | zinc;(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxylatopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | Zinc(II)(6R,7R)-3-(acetoxymethyl)-7-((R)-5-amino-5-carboxylatopenta

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Cephalosporin C zinc salt is an antibiotic used to study the effect of transpeptidase expression, binding, and inhibition on bacterial cell wall mucopeptide synthesis. Cephalosporin C zinc salt, as is expected of a Cephalosporin, will disrupt the synthesis of the peptidoglycan layer of bacterial cell walls. Cephalosporin C, and Cephalosporin C zinc salt in particular, have been used to determine activity during stopped-flow Fluorescence spectrometric measurements of association.

Specifications

Synonyms

LP00281 | HY-B1299A | 7AX8Y0VD4W | Tox21_500281 | zinc;(6R, 7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxylatopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | Zinc(II)(6R, 7R)-3-(acetoxymethyl)-7-((R)-5-amino-5-carboxylatopenta

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)[O-])N)SC1)C(=O)[O-].[Zn+2]
• IUPAC Name: zinc;(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxylatopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: TVMXJQZBKOMFQK-OOARYINLSA-L
• INCHI: 1S/C16H21N3O8S.Zn/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+2/p-2/t9-,11-,14-;/m1./s1
• Isomeric SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)[O-])N)SC1)C(=O)[O-].[Zn+2]
• WGK Germany: 3
• PubChem CID: 11957494
• Molecular Weight: 478.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephalosporin 3'-esters

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-esters
• Alternative Parents: N-acyl-alpha amino acids and derivatives D-alpha-amino acids Tricarboxylic acids and derivatives 1,3-thiazines N-acyl amines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Carboxylic acid esters Carboxylic acid salts Thiohemiaminal derivatives Organic transition metal salts Azacyclic compounds Dialkylthioethers Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Monoalkylamines Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Tricarboxylic acid or derivatives - Meta-thiazine - N-acyl-amine - Fatty amide - Fatty acyl - Tertiary carboxylic acid amide - Carboxylic acid salt - Carboxylic acid ester - Carboxamide group - Azetidine - Amino acid - Secondary carboxylic acid amide - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic transition metal salt - Carboxylic acid - Dialkylthioether - Hemithioaminal - Thioether - Amine - Organopnictogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Organic zwitterion - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 240-242° C
• Molecular Weight: 478.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 477.018 Da
• Monoisotopic Mass: 477.018 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3