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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:59 UTC
HMDB IDHMDB0015425
Secondary Accession Numbers
  • HMDB15425
Metabolite Identification
Common NameCefotetan
DescriptionCefotetan is only found in individuals that have used or taken this drug. It is a semisynthetic cephamycin antibiotic that is administered intravenously or intramuscularly. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative microorganisms. [PubChem]The bactericidal action of cefotetan results from inhibition of cell wall synthesis by binding and inhibiting the bacterial penicillin binding proteins which help in the cell wall biosynthesis.
Structure
Data?1582753296
Synonyms
ValueSource
(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acidChEBI
CefotetanumChEBI
(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylateGenerator
CTTHMDB
Chemical FormulaC17H17N7O8S4
Average Molecular Weight575.619
Monoisotopic Molecular Weight575.002143315
IUPAC Name(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-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 Namecefotetan
CAS Registry Number69712-56-7
SMILES
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O
InChI Identifier
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1
InChI KeySRZNHPXWXCNNDU-IXOPCIAXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cephamycins. Cephamycins are compounds containing a the cephalosporin (oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid) nucleus, with an alkyloxy group attached to the C6 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephamycins
Alternative Parents
Substituents
  • Cephamycin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Aryl thioether
  • Alkylarylthioether
  • Meta-thiazine
  • Dicarboxylic acid or derivatives
  • Vinylogous thioester
  • Azole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Tetrazole
  • Azetidine
  • Carboxamide group
  • Dithietane
  • Ketene acetal or derivatives
  • Primary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Hemithioaminal
  • Thioether
  • Sulfenyl compound
  • Azacycle
  • Dialkylthioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.52 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP-0.65ALOGPS
logP-0.38ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area219.93 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity153.55 m³·mol⁻¹ChemAxon
Polarizability51.81 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-236.47730932474
DeepCCS[M+Na]+211.930932474
AllCCS[M+H]+209.732859911
AllCCS[M+H-H2O]+208.732859911
AllCCS[M+NH4]+210.632859911
AllCCS[M+Na]+210.932859911
AllCCS[M-H]-198.432859911
AllCCS[M+Na-2H]-199.432859911
AllCCS[M+HCOO]-200.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cefotetan[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O6008.3Standard polar33892256
Cefotetan[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O3528.5Standard non polar33892256
Cefotetan[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O4898.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cefotetan,1TMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214948.2Semi standard non polar33892256
Cefotetan,1TMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214999.0Semi standard non polar33892256
Cefotetan,1TMS,isomer #3CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215006.3Semi standard non polar33892256
Cefotetan,1TMS,isomer #4CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214973.1Semi standard non polar33892256
Cefotetan,2TMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214836.8Semi standard non polar33892256
Cefotetan,2TMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214859.5Semi standard non polar33892256
Cefotetan,2TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214791.2Semi standard non polar33892256
Cefotetan,2TMS,isomer #4CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214883.3Semi standard non polar33892256
Cefotetan,2TMS,isomer #5CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214864.9Semi standard non polar33892256
Cefotetan,2TMS,isomer #6CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214828.9Semi standard non polar33892256
Cefotetan,2TMS,isomer #7CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214901.9Semi standard non polar33892256
Cefotetan,3TMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214760.7Semi standard non polar33892256
Cefotetan,3TMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]213908.8Standard non polar33892256
Cefotetan,3TMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]217850.0Standard polar33892256
Cefotetan,3TMS,isomer #2CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214691.1Semi standard non polar33892256
Cefotetan,3TMS,isomer #2CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]213926.7Standard non polar33892256
Cefotetan,3TMS,isomer #2CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]217805.7Standard polar33892256
Cefotetan,3TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214668.4Semi standard non polar33892256
Cefotetan,3TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214030.8Standard non polar33892256
Cefotetan,3TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]217383.5Standard polar33892256
Cefotetan,3TMS,isomer #4CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214729.9Semi standard non polar33892256
Cefotetan,3TMS,isomer #4CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214075.7Standard non polar33892256
Cefotetan,3TMS,isomer #4CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]217651.8Standard polar33892256
Cefotetan,3TMS,isomer #5CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214736.0Semi standard non polar33892256
Cefotetan,3TMS,isomer #5CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214019.6Standard non polar33892256
Cefotetan,3TMS,isomer #5CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]217387.9Standard polar33892256
Cefotetan,3TMS,isomer #6CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214810.9Semi standard non polar33892256
Cefotetan,3TMS,isomer #6CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214064.9Standard non polar33892256
Cefotetan,3TMS,isomer #6CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]217757.1Standard polar33892256
Cefotetan,3TMS,isomer #7CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214767.4Semi standard non polar33892256
Cefotetan,3TMS,isomer #7CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214186.2Standard non polar33892256
Cefotetan,3TMS,isomer #7CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]217366.6Standard polar33892256
Cefotetan,4TMS,isomer #1CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214577.8Semi standard non polar33892256
Cefotetan,4TMS,isomer #1CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214004.2Standard non polar33892256
Cefotetan,4TMS,isomer #1CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]216977.9Standard polar33892256
Cefotetan,4TMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214686.0Semi standard non polar33892256
Cefotetan,4TMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214041.1Standard non polar33892256
Cefotetan,4TMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]217371.7Standard polar33892256
Cefotetan,4TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214629.2Semi standard non polar33892256
Cefotetan,4TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]214165.0Standard non polar33892256
Cefotetan,4TMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]216900.9Standard polar33892256
Cefotetan,4TMS,isomer #4CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214693.1Semi standard non polar33892256
Cefotetan,4TMS,isomer #4CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]214152.6Standard non polar33892256
Cefotetan,4TMS,isomer #4CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]216932.0Standard polar33892256
Cefotetan,1TBDMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215162.3Semi standard non polar33892256
Cefotetan,1TBDMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]215220.1Semi standard non polar33892256
Cefotetan,1TBDMS,isomer #3CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215191.4Semi standard non polar33892256
Cefotetan,1TBDMS,isomer #4CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215204.5Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #1CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]215238.8Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #2CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215193.8Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #3CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215230.1Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #4CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]215237.2Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #5CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]215283.9Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #6CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215246.9Semi standard non polar33892256
Cefotetan,2TBDMS,isomer #7CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]215280.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7446190000-64b0ca2a6dc908a6bada2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9241313000-88036319046c6b0678e82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS ("Cefotetan,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cefotetan LC-ESI-qTof , Positive-QTOFsplash10-0gbj-2931000000-26d25283c3c9434e65942017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 10V, Positive-QTOFsplash10-004j-0222290000-bf6ec18b46ac36cd9d722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 20V, Positive-QTOFsplash10-00si-0290000000-8c9bf9889e9b7b1464db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 40V, Positive-QTOFsplash10-0002-0940000000-e44c42d02a620d6b108f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 10V, Negative-QTOFsplash10-000x-2355090000-e8299a16187c0b5d5a172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 20V, Negative-QTOFsplash10-0a4m-9623310000-d158673706cdc859a1ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 40V, Negative-QTOFsplash10-0h2g-6891000000-79e6ff191ca33e5efaea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 10V, Positive-QTOFsplash10-0a4i-0000490000-677e2d305f24a44d7e0b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 20V, Positive-QTOFsplash10-0pba-0330090000-6556d7d1292fce32de812021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 40V, Positive-QTOFsplash10-003s-1914640000-fb49dc9c6edf96e45d9d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 10V, Negative-QTOFsplash10-00di-0300090000-37328e1be69127ede9982021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 20V, Negative-QTOFsplash10-00or-1610920000-07959b08aa46623fa9132021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cefotetan 40V, Negative-QTOFsplash10-066r-7900000000-fddc88c7c69c42729fd52021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01330 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01330 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01330
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID47904
KEGG Compound IDC06886
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCefotetan
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID3499
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 ReferencesNot Available