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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:21:41 UTC
Update Date2021-09-14 15:48:16 UTC
HMDB IDHMDB0060450
Secondary Accession Numbers
  • HMDB60450
Metabolite Identification
Common NameCephalosporin C
DescriptionCephalosporin C belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Cephalosporin C is a very strong basic compound (based on its pKa). Cephalosporin C exists in all living organisms, ranging from bacteria to humans. A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7.
Structure
Data?1563866062
Synonyms
ValueSource
7-(5-Amino-5-carboxyvaleramido)cephalosporanic acidChEBI
7-(5-Amino-5-carboxyvaleramido)cephalosporanateGenerator
Cephalosporin C hydrochlorideHMDB
Cephalosporin C, monosodium salt, (6R-(6alpha,7beta))-isomerHMDB
Cephalosporin C, sodium saltHMDB
Cephalosporin C, sodium salt, (6R-(6alpha,7beta))-isomerHMDB
Cephalosporin C, monosodium saltHMDB
Cephalosporin C, monozinc saltHMDB
Cephalosporin C, potassium saltHMDB
Cephalosporin C, potassium salt, (6R-(6alpha,7beta(s*)))-isomerHMDB
Cephalosporin C, zinc saltHMDB
Chemical FormulaC16H21N3O8S
Average Molecular Weight415.418
Monoisotopic Molecular Weight415.104935353
IUPAC Name(6R,7R)-3-[(acetyloxy)methyl]-7-{[(5R)-5-amino-5-carboxy-1-hydroxypentylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Namecephalosporin C
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O
InChI Identifier
InChI=1S/C16H21N3O8S/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)/t9-,11-,14-/m1/s1
InChI KeyHOKIDJSKDBPKTQ-GLXFQSAKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid
  • D-alpha-amino acid
  • Cephem
  • Tricarboxylic acid or derivatives
  • Meta-thiazine
  • Beta-lactam
  • Tertiary carboxylic acid amide
  • Azetidine
  • Amino acid
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Carboxylic acid
  • Organoheterocyclic compound
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Hemithioaminal
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP10(-2.1) g/LALOGPS
logP10(-3.5) g/LChemAxon
logS10(-3) g/LALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area179.82 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity95.95 m³·mol⁻¹ChemAxon
Polarizability40.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.71131661259
DarkChem[M-H]-183.78331661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cephalosporin CCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O4881.8Standard polar33892256
Cephalosporin CCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O2858.1Standard non polar33892256
Cephalosporin CCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O3483.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cephalosporin C,1TMS,isomer #1CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C)[C@H]2SC13194.6Semi standard non polar33892256
Cephalosporin C,1TMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H]2SC13177.8Semi standard non polar33892256
Cephalosporin C,1TMS,isomer #3CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC13149.3Semi standard non polar33892256
Cephalosporin C,1TMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H]2SC13255.6Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C)[C@H]2SC13121.0Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13144.8Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC13201.7Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H]2SC13065.5Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #5CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC13147.5Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #6CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O)[C@H]2SC13142.9Semi standard non polar33892256
Cephalosporin C,2TMS,isomer #7CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC13270.3Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13088.6Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC13169.2Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13163.5Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13244.2Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #5CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC13099.2Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #6CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC13222.6Semi standard non polar33892256
Cephalosporin C,3TMS,isomer #7CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC13202.1Semi standard non polar33892256
Cephalosporin C,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13152.4Semi standard non polar33892256
Cephalosporin C,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13147.2Standard non polar33892256
Cephalosporin C,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC14880.2Standard polar33892256
Cephalosporin C,4TMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13253.7Semi standard non polar33892256
Cephalosporin C,4TMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13202.8Standard non polar33892256
Cephalosporin C,4TMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC14962.0Standard polar33892256
Cephalosporin C,4TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13251.9Semi standard non polar33892256
Cephalosporin C,4TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13214.2Standard non polar33892256
Cephalosporin C,4TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC14739.2Standard polar33892256
Cephalosporin C,4TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC13213.7Semi standard non polar33892256
Cephalosporin C,4TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC13211.6Standard non polar33892256
Cephalosporin C,4TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC14939.6Standard polar33892256
Cephalosporin C,5TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13265.8Semi standard non polar33892256
Cephalosporin C,5TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13224.2Standard non polar33892256
Cephalosporin C,5TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC14552.7Standard polar33892256
Cephalosporin C,1TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13358.9Semi standard non polar33892256
Cephalosporin C,1TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13377.8Semi standard non polar33892256
Cephalosporin C,1TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC13343.8Semi standard non polar33892256
Cephalosporin C,1TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC13416.8Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13526.3Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13524.9Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13568.3Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13495.5Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #5CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13554.2Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #6CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC13561.5Semi standard non polar33892256
Cephalosporin C,2TBDMS,isomer #7CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC13666.7Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13699.2Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13785.8Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13741.2Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13862.3Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #5CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13727.0Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #6CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC13841.7Semi standard non polar33892256
Cephalosporin C,3TBDMS,isomer #7CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC13863.6Semi standard non polar33892256
Cephalosporin C,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13924.7Semi standard non polar33892256
Cephalosporin C,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13791.7Standard non polar33892256
Cephalosporin C,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14788.3Standard polar33892256
Cephalosporin C,4TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14080.2Semi standard non polar33892256
Cephalosporin C,4TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13843.0Standard non polar33892256
Cephalosporin C,4TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14845.3Standard polar33892256
Cephalosporin C,4TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14053.1Semi standard non polar33892256
Cephalosporin C,4TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13892.4Standard non polar33892256
Cephalosporin C,4TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14692.0Standard polar33892256
Cephalosporin C,4TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC14053.9Semi standard non polar33892256
Cephalosporin C,4TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC13900.9Standard non polar33892256
Cephalosporin C,4TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC14871.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cephalosporin C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9328000000-51dcafd0526ede8e87962017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephalosporin C GC-MS (3 TMS) - 70eV, Positivesplash10-014l-8430397000-0aba7bced0b47e9013952017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cephalosporin C GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 10V, Positive-QTOFsplash10-06di-2197100000-4118be5ec26b8da09d472017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 20V, Positive-QTOFsplash10-06di-2493000000-9bcf4178007a4d4ab3f12017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 40V, Positive-QTOFsplash10-0600-9452000000-4bf4e95dcac42986000c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 10V, Negative-QTOFsplash10-0002-1924100000-65d25bb2aa874f7ccab52017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 20V, Negative-QTOFsplash10-052g-7894000000-118d3e4d302e76adc5d22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 40V, Negative-QTOFsplash10-0a4l-9210000000-0b47d4a8a6fca75ca2622017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 10V, Positive-QTOFsplash10-014i-0039800000-362ae77551b158e569e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 20V, Positive-QTOFsplash10-0600-0195100000-6bb609a13a5b22b48df72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 40V, Positive-QTOFsplash10-01xt-4393000000-48a9c94ead3aaa05a6032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 10V, Negative-QTOFsplash10-0a4i-9508100000-058f29f9fc6311afe7fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 20V, Negative-QTOFsplash10-0btc-9434000000-73ceea30b5df79f56e422021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cephalosporin C 40V, Negative-QTOFsplash10-052f-9021000000-b28156634c6370cb56d02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03313
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00916
BioCyc IDCSC
BiGG IDNot Available
Wikipedia LinkCephalosporin_C
METLIN IDNot Available
PubChem Compound65536
PDB IDNot Available
ChEBI ID15776
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in D-amino-acid oxidase activity
Specific function:
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.
Gene Name:
DAO
Uniprot ID:
P14920
Molecular weight:
39473.75
Reactions
Cephalosporin C + Water + Oxygen → (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate + Ammonia + Hydrogen peroxidedetails