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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2021-09-14 15:16:06 UTC
HMDB IDHMDB0014374
Secondary Accession Numbers
  • HMDB14374
Metabolite Identification
Common NameCefotiam
DescriptionCefotiam, also known as CTM or aspil, 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. Cefotiam is a drug which is used for treatment of severe infections caused by susceptible bacteria. Cefotiam is a very strong basic compound (based on its pKa).
Structure
Data?1582753171
Synonyms
ValueSource
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acidChEBI
CefotiamumChEBI
CTMChEBI
AspilKegg
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6R,7R)-7-[2-(2-Amino-thiazol-4-yl)-acetylamino]-3-[1-(2-dimethylamino-ethyl)-1H-tetrazol-5-ylsulphanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acidGenerator
Abbott-48999HMDB
CeradolanHMDB
SCE 963HMDB
SCE-963HMDB
Abbott 48999HMDB
CGP 14221 eHMDB
Cefotiam hydrochlorideHMDB
HalosporHMDB
Hydrochloride, cefotiamHMDB
CGP-14221-eHMDB
HaloaporHMDB
Abbott48999HMDB
Chemical FormulaC18H23N9O4S3
Average Molecular Weight525.628
Monoisotopic Molecular Weight525.103512339
IUPAC Name(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Namecefotiam
CAS Registry Number61622-34-2
SMILES
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O
InChI Identifier
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1
InChI KeyQYQDKDWGWDOFFU-IUODEOHRSA-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
  • Aryl thioether
  • 2,4-disubstituted 1,3-thiazole
  • Alkylarylthioether
  • Meta-thiazine
  • 1,3-thiazol-2-amine
  • Azole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Tetrazole
  • Thiazole
  • Amino acid or derivatives
  • Azetidine
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Tertiary amine
  • Tertiary aliphatic amine
  • Hemithioaminal
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.29 g/LNot Available
LogP-2.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.29 g/LALOGPS
logP10(-0.33) g/LALOGPS
logP10(-3.1) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area172.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity142.34 m³·mol⁻¹ChemAxon
Polarizability49.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+219.28731661259
DarkChem[M-H]-212.41731661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cefotiam[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O5172.2Standard polar33892256
Cefotiam[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O4144.5Standard non polar33892256
Cefotiam[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O4750.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cefotiam,1TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N)=N3)[C@H]2SC14721.9Semi standard non polar33892256
Cefotiam,1TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC14851.1Semi standard non polar33892256
Cefotiam,1TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC14660.2Semi standard non polar33892256
Cefotiam,2TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC14669.0Semi standard non polar33892256
Cefotiam,2TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC13860.5Standard non polar33892256
Cefotiam,2TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC17672.6Standard polar33892256
Cefotiam,2TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC14474.6Semi standard non polar33892256
Cefotiam,2TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC13924.9Standard non polar33892256
Cefotiam,2TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC17484.7Standard polar33892256
Cefotiam,2TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14587.7Semi standard non polar33892256
Cefotiam,2TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC13953.8Standard non polar33892256
Cefotiam,2TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC17373.7Standard polar33892256
Cefotiam,2TMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC14597.2Semi standard non polar33892256
Cefotiam,2TMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC13978.7Standard non polar33892256
Cefotiam,2TMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC17383.4Standard polar33892256
Cefotiam,3TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14484.8Semi standard non polar33892256
Cefotiam,3TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC13940.1Standard non polar33892256
Cefotiam,3TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC16967.8Standard polar33892256
Cefotiam,3TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC14498.5Semi standard non polar33892256
Cefotiam,3TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC13938.5Standard non polar33892256
Cefotiam,3TMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC17104.6Standard polar33892256
Cefotiam,3TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14438.3Semi standard non polar33892256
Cefotiam,3TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14025.5Standard non polar33892256
Cefotiam,3TMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC16759.3Standard polar33892256
Cefotiam,4TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14385.3Semi standard non polar33892256
Cefotiam,4TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC14004.9Standard non polar33892256
Cefotiam,4TMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC16434.1Standard polar33892256
Cefotiam,1TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N)=N3)[C@H]2SC14920.1Semi standard non polar33892256
Cefotiam,1TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC15018.9Semi standard non polar33892256
Cefotiam,1TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14862.1Semi standard non polar33892256
Cefotiam,2TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC15021.5Semi standard non polar33892256
Cefotiam,2TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC14276.1Standard non polar33892256
Cefotiam,2TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC17384.7Standard polar33892256
Cefotiam,2TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14835.4Semi standard non polar33892256
Cefotiam,2TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14308.5Standard non polar33892256
Cefotiam,2TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC17285.8Standard polar33892256
Cefotiam,2TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14940.6Semi standard non polar33892256
Cefotiam,2TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14360.6Standard non polar33892256
Cefotiam,2TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC17076.1Standard polar33892256
Cefotiam,2TBDMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC15016.1Semi standard non polar33892256
Cefotiam,2TBDMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC14344.0Standard non polar33892256
Cefotiam,2TBDMS,isomer #4CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC17117.6Standard polar33892256
Cefotiam,3TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14996.0Semi standard non polar33892256
Cefotiam,3TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14497.4Standard non polar33892256
Cefotiam,3TBDMS,isomer #1CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC16735.8Standard polar33892256
Cefotiam,3TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC15071.9Semi standard non polar33892256
Cefotiam,3TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC14468.1Standard non polar33892256
Cefotiam,3TBDMS,isomer #2CN(C)CCN1N=NN=C1SCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC16839.9Standard polar33892256
Cefotiam,3TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14984.6Semi standard non polar33892256
Cefotiam,3TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC14560.1Standard non polar33892256
Cefotiam,3TBDMS,isomer #3CN(C)CCN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)CC3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC16500.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cefotiam GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9421200000-128e8aa9d514e537a7b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotiam GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-9110020000-37caaff1f8a99c496c402017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 10V, Positive-QTOFsplash10-057j-4419220000-1ea0b6535b6dd90054852016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 20V, Positive-QTOFsplash10-00di-9324000000-0dce53064e8a4c9f14fa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 40V, Positive-QTOFsplash10-00di-9353000000-c3f4bff9d45a93905cb72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 10V, Negative-QTOFsplash10-0072-0900100000-e701d2521f186c4a6b252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 20V, Negative-QTOFsplash10-03k9-1920000000-7dfad3207a13ae563e6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 40V, Negative-QTOFsplash10-052f-9211000000-c4a5499d577017d5f4f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 10V, Positive-QTOFsplash10-004i-0000090000-c0db00ba536cdc52820f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 20V, Positive-QTOFsplash10-0092-0902440000-9123024fffe09afb76a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 40V, Positive-QTOFsplash10-00dl-8911300000-0fc519f5e4861b219dfc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 10V, Negative-QTOFsplash10-006x-0200940000-c7c9d6ab8953777d42462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 20V, Negative-QTOFsplash10-00ri-5903810000-24521c80a3717f889c7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotiam 40V, Negative-QTOFsplash10-0ar0-6911000000-235a9654ce3d9bd765732021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00229 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00229 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00229
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39831
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCefotiam
METLIN IDNot Available
PubChem Compound43708
PDB IDNot Available
ChEBI ID355510
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. Shimizu S, Chen KR, Miyakawa S: Cefotiam-induced contact urticaria syndrome: an occupational condition in Japanese nurses. Dermatology. 1996;192(2):174-6. [PubMed:8829507 ]
  2. Kolben M, Mandoki E, Ulm K, Freitag K: Randomized trial of cefotiam prophylaxis in the prevention of postoperative infectious morbidity after elective cesarean section. Eur J Clin Microbiol Infect Dis. 2001 Jan;20(1):40-2. [PubMed:11245321 ]
  3. Muller R, Bottger C, Wichmann G: Suitability of cefotiam and cefuroxime axetil for the perioperative short-term prophylaxis in tonsillectomy patients. Arzneimittelforschung. 2003;53(2):126-32. [PubMed:12642969 ]

Transporters

General function:
Involved in ion transmembrane transporter activity
Specific function:
Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:
SLC22A6
Uniprot ID:
Q4U2R8
Molecular weight:
61815.8
References
  1. Uwai Y, Saito H, Inui K: Rat renal organic anion transporter rOAT1 mediates transport of urinary-excreted cephalosporins, but not of biliary-excreted cefoperazone. Drug Metab Pharmacokinet. 2002;17(2):125-9. [PubMed:15618660 ]