Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015343
Secondary Accession Numbers
  • HMDB15343
Metabolite Identification
Common NameCeftriaxone
DescriptionCeftriaxone is only found in individuals that have used or taken this drug. It is a broad-spectrum cephalosporin antibiotic with a very long half-life and high penetrability to meninges, eyes and inner ears. [PubChem]Ceftriaxone works by inhibiting the mucopeptide synthesis in the bacterial cell wall. The beta-lactam moiety of Ceftriaxone binds to carboxypeptidases, endopeptidases, and transpeptidases in the bacterial cytoplasmic membrane. These enzymes are involved in cell-wall synthesis and cell division. By binding to these enzymes, Ceftriaxone results in the formation of of defective cell walls and cell death.
Structure
Data?1582753286
Synonyms
ValueSource
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidChEBI
CeftriaxonaChEBI
CeftriaxonumChEBI
RocephinChEBI
CTRXKegg
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylateGenerator
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidGenerator
CefatriaxoneHMDB
CeftriazoneHMDB
BenaxonaHMDB
Irex brand OF ceftriaxoneHMDB
LongacefHMDB
LongacephHMDB
Pisa brand OF ceftriaxone sodiumHMDB
TerbacHMDB
CeftrexHMDB
Ceftriaxon hexalHMDB
Ceftriaxone sodium, anhydrousHMDB
Ceftriaxone, disodium salt, hemiheptahydrateHMDB
Columbia brand OF ceftriaxoneHMDB
Hexal brand OF ceftriaxone sodiumHMDB
Hoffman-la roche brand OF ceftriaxone sodiumHMDB
RocefalinHMDB
Syntex brand OF ceftriaxone sodiumHMDB
CeftriaxonHMDB
Ceftriaxon curamedHMDB
Ceftriaxona LDP torlanHMDB
Ceftriaxone sodiumHMDB
Ceftriaxone, disodium saltHMDB
Anhydrous ceftriaxone sodiumHMDB
Boehringer mannheim brand OF ceftriaxone sodiumHMDB
CefaxonaHMDB
Ceftriaxona andreuHMDB
Ceftriaxone irexHMDB
Curamed brand OF ceftriaxone sodiumHMDB
Fustery brand OF ceftriaxone sodiumHMDB
Galen brand OF ceftriaxone sodiumHMDB
Inibsa brand OF ceftriaxone sodiumHMDB
LendacinHMDB
Roche brand OF ceftriaxone sodiumHMDB
Hoffman la roche brand OF ceftriaxone sodiumHMDB
RocefinHMDB
RocephineHMDB
Sodium, ceftriaxoneHMDB
TacexHMDB
Chemical FormulaC18H18N8O7S3
Average Molecular Weight554.58
Monoisotopic Molecular Weight554.04605704
IUPAC Name(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Nameceftriaxone
CAS Registry Number73384-59-5
SMILES
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O
InChI Identifier
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
InChI KeyVAAUVRVFOQPIGI-SPQHTLEESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Macrolide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Tertiary alcohol
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 155 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.1 g/LNot Available
LogP-1.7Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available212.274http://allccs.zhulab.cn/database/detail?ID=AllCCS00001052
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP-0.01ALOGPS
logP-1.8ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)4.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity128.47 m³·mol⁻¹ChemAxon
Polarizability51.47 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
DarkChem[M+H]+222.80131661259
DarkChem[M-H]-213.00131661259
DeepCCS[M-2H]-248.48830932474
DeepCCS[M+Na]+223.63330932474
AllCCS[M+H]+210.532859911
AllCCS[M+H-H2O]+209.232859911
AllCCS[M+NH4]+211.632859911
AllCCS[M+Na]+212.032859911
AllCCS[M-H]-199.732859911
AllCCS[M+Na-2H]-200.532859911
AllCCS[M+HCOO]-201.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ceftriaxone[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O5365.3Standard polar33892256
Ceftriaxone[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O3802.1Standard non polar33892256
Ceftriaxone[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O5117.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ceftriaxone,1TMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N14672.6Semi standard non polar33892256
Ceftriaxone,1TMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N14825.0Semi standard non polar33892256
Ceftriaxone,1TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N14650.6Semi standard non polar33892256
Ceftriaxone,1TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14596.4Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N14645.6Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N13930.6Standard non polar33892256
Ceftriaxone,2TMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N18589.7Standard polar33892256
Ceftriaxone,2TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14451.6Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N13972.5Standard non polar33892256
Ceftriaxone,2TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N18120.7Standard polar33892256
Ceftriaxone,2TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N14535.3Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N13985.5Standard non polar33892256
Ceftriaxone,2TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N18487.9Standard polar33892256
Ceftriaxone,2TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14564.7Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14008.3Standard non polar33892256
Ceftriaxone,2TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N18049.1Standard polar33892256
Ceftriaxone,2TMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N14641.7Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N14022.4Standard non polar33892256
Ceftriaxone,2TMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N18493.7Standard polar33892256
Ceftriaxone,2TMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14636.0Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14069.9Standard non polar33892256
Ceftriaxone,2TMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N18286.6Standard polar33892256
Ceftriaxone,2TMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14451.5Semi standard non polar33892256
Ceftriaxone,2TMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14076.7Standard non polar33892256
Ceftriaxone,2TMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N18069.8Standard polar33892256
Ceftriaxone,3TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14483.0Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N13982.9Standard non polar33892256
Ceftriaxone,3TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N17561.8Standard polar33892256
Ceftriaxone,3TMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N14578.1Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N13982.2Standard non polar33892256
Ceftriaxone,3TMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N18080.2Standard polar33892256
Ceftriaxone,3TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14568.8Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14018.3Standard non polar33892256
Ceftriaxone,3TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N17954.0Standard polar33892256
Ceftriaxone,3TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14388.6Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N14036.1Standard non polar33892256
Ceftriaxone,3TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N17700.9Standard polar33892256
Ceftriaxone,3TMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14488.0Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14064.7Standard non polar33892256
Ceftriaxone,3TMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N17496.0Standard polar33892256
Ceftriaxone,3TMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14485.9Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14104.4Standard non polar33892256
Ceftriaxone,3TMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N17367.1Standard polar33892256
Ceftriaxone,3TMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14527.2Semi standard non polar33892256
Ceftriaxone,3TMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14113.6Standard non polar33892256
Ceftriaxone,3TMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N17780.6Standard polar33892256
Ceftriaxone,4TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14469.0Semi standard non polar33892256
Ceftriaxone,4TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N14041.7Standard non polar33892256
Ceftriaxone,4TMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N17053.4Standard polar33892256
Ceftriaxone,4TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14443.7Semi standard non polar33892256
Ceftriaxone,4TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14072.5Standard non polar33892256
Ceftriaxone,4TMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N16970.9Standard polar33892256
Ceftriaxone,4TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14523.3Semi standard non polar33892256
Ceftriaxone,4TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14070.5Standard non polar33892256
Ceftriaxone,4TMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N17474.9Standard polar33892256
Ceftriaxone,4TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14431.7Semi standard non polar33892256
Ceftriaxone,4TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N14159.3Standard non polar33892256
Ceftriaxone,4TMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N16840.3Standard polar33892256
Ceftriaxone,1TBDMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N14865.6Semi standard non polar33892256
Ceftriaxone,1TBDMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14978.4Semi standard non polar33892256
Ceftriaxone,1TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N14902.3Semi standard non polar33892256
Ceftriaxone,1TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14816.3Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14945.6Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14339.7Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #1CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N18126.8Standard polar33892256
Ceftriaxone,2TBDMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14824.6Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14349.3Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #2CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N17828.2Standard polar33892256
Ceftriaxone,2TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N14921.9Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N14353.7Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N18099.0Standard polar33892256
Ceftriaxone,2TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14904.5Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14421.1Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N17595.1Standard polar33892256
Ceftriaxone,2TBDMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14995.8Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14422.3Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #5CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N17881.9Standard polar33892256
Ceftriaxone,2TBDMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14999.4Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14438.0Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #6CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N17903.3Standard polar33892256
Ceftriaxone,2TBDMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14868.7Semi standard non polar33892256
Ceftriaxone,2TBDMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14443.9Standard non polar33892256
Ceftriaxone,2TBDMS,isomer #7CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N17681.4Standard polar33892256
Ceftriaxone,3TBDMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14961.5Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14535.8Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #1CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N17182.1Standard polar33892256
Ceftriaxone,3TBDMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N15059.1Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14530.4Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #2CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N17543.9Standard polar33892256
Ceftriaxone,3TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15047.5Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14548.7Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #3CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N17537.8Standard polar33892256
Ceftriaxone,3TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14950.7Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N14554.1Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #4CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N17347.3Standard polar33892256
Ceftriaxone,3TBDMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14995.3Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N14615.3Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #5CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N17010.8Standard polar33892256
Ceftriaxone,3TBDMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14993.3Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14643.2Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #6CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N16986.9Standard polar33892256
Ceftriaxone,3TBDMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N15070.9Semi standard non polar33892256
Ceftriaxone,3TBDMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N14644.2Standard non polar33892256
Ceftriaxone,3TBDMS,isomer #7CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N17255.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0924040000-11c1c4ec5dc0514942982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9774123000-c094d2c5681b0477a4aa2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS ("Ceftriaxone,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 10V, Positive-QTOFsplash10-0apl-3069470000-ea9533b06f6d727b78d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 20V, Positive-QTOFsplash10-05mk-6139010000-862d2dcbf27819f7fdaa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 40V, Positive-QTOFsplash10-0002-9043100000-fbf004668a64dff184752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 10V, Negative-QTOFsplash10-0a4r-5691220000-22e1520a7886282ef0242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 20V, Negative-QTOFsplash10-0a4l-4940000000-3a6002666fe076cf5ad82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 40V, Negative-QTOFsplash10-0006-9100000000-160408d1a7b4d7ae19952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 10V, Positive-QTOFsplash10-0a4i-0013090000-bb4e8b82e0fb04e55aad2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 20V, Positive-QTOFsplash10-0avi-0466190000-080d962933aef409d2d12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 40V, Positive-QTOFsplash10-056u-1944420000-18694b9d401854bf9e802021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 10V, Negative-QTOFsplash10-0pb9-0910080000-bcb5ef0d6c356695310e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 20V, Negative-QTOFsplash10-0a4i-0900000000-803717215c9d04868fa42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ceftriaxone 40V, Negative-QTOFsplash10-052f-9400000000-75fd909b2cc72f5d00102021-10-11Wishart 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
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01212 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01212 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01212
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4586394
KEGG Compound IDC06683
BioCyc IDCPD-12294
BiGG IDNot Available
Wikipedia LinkCeftriaxone
METLIN IDNot Available
PubChem Compound5479530
PDB IDNot Available
ChEBI ID29007
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

Enzymes

General function:
Involved in glutamate-ammonia ligase activity
Specific function:
This enzyme has 2 functions: it catalyzes the production of glutamine and 4-aminobutanoate (gamma-aminobutyric acid, GABA), the latter in a pyridoxal phosphate-independent manner (By similarity). Essential for proliferation of fetal skin fibroblasts.
Gene Name:
GLUL
Uniprot ID:
P15104
Molecular weight:
42064.15
References
  1. Tumani H, Smirnov A, Barchfeld S, Olgemoller U, Maier K, Lange P, Bruck W, Nau R: Inhibition of glutamine synthetase in rabbit pneumococcal meningitis is associated with neuronal apoptosis in the dentate gyrus. Glia. 2000 Mar;30(1):11-8. [PubMed:10696140 ]
  2. Verma R, Mishra V, Sasmal D, Raghubir R: Pharmacological evaluation of glutamate transporter 1 (GLT-1) mediated neuroprotection following cerebral ischemia/reperfusion injury. Eur J Pharmacol. 2010 Jul 25;638(1-3):65-71. doi: 10.1016/j.ejphar.2010.04.021. Epub 2010 Apr 24. [PubMed:20423712 ]

Transporters

General function:
Involved in transporter activity
Specific function:
Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:
SLC22A11
Uniprot ID:
Q9NSA0
Molecular weight:
59970.9
References
  1. Takeda M, Babu E, Narikawa S, Endou H: Interaction of human organic anion transporters with various cephalosporin antibiotics. Eur J Pharmacol. 2002 Mar 8;438(3):137-42. [PubMed:11909604 ]
General function:
Involved in transporter activity
Specific function:
Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides. May constitute a major route for the absorption of protein digestion end-products
Gene Name:
SLC15A1
Uniprot ID:
P46059
Molecular weight:
78805.3
References
  1. Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]
General function:
Involved in transporter activity
Specific function:
Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides
Gene Name:
SLC15A2
Uniprot ID:
Q16348
Molecular weight:
81782.8
References
  1. Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]
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. Takeda M, Babu E, Narikawa S, Endou H: Interaction of human organic anion transporters with various cephalosporin antibiotics. Eur J Pharmacol. 2002 Mar 8;438(3):137-42. [PubMed:11909604 ]
  2. Jung KY, Takeda M, Shimoda M, Narikawa S, Tojo A, Kim DK, Chairoungdua A, Choi BK, Kusuhara H, Sugiyama Y, Sekine T, Endou H: Involvement of rat organic anion transporter 3 (rOAT3) in cephaloridine-induced nephrotoxicity: in comparison with rOAT1. Life Sci. 2002 Mar 8;70(16):1861-74. [PubMed:12005172 ]
  3. Jariyawat S, Sekine T, Takeda M, Apiwattanakul N, Kanai Y, Sophasan S, Endou H: The interaction and transport of beta-lactam antibiotics with the cloned rat renal organic anion transporter 1. J Pharmacol Exp Ther. 1999 Aug;290(2):672-7. [PubMed:10411577 ]