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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:42 UTC
HMDB IDHMDB0014700
Secondary Accession Numbers
  • HMDB14700
Metabolite Identification
Common NameTigecycline
DescriptionTigecycline, also known as way-gar-936 or GAR 936, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Tigecycline is a drug which is used for the treatment of infections caused by susceptible strains of the designated microorganisms in the following conditions: complicated skin and skin structure infections caused by escherichia coli, enterococcus faecalis (vancomycin-susceptible isolates only), staphylococcus aureus (methicillin-susceptible and -resistant isolates), streptococcus agalactiae, streptococcus anginosus grp (includes s. anginosus, s. intermedius, and s. constellatus), streptococcus pyogenes and bacteroides fragilis. complicated intra-abdominal infections caused by citrobacter freundii, enterobacter cloacae, escherichia coli, klebsiella oxytoca, klebsiella pneumoniae, enterococcus faecalis (vancomycin-susceptible isolates only), staphylococcus aureus (methicillin-susceptible isolates only), streptococcus anginosus grp (includes s. anginosus, s. intermedius, and s. constellatus), bacteroides fragilis, bacteroides thetaiotaomicron, bacteroides uniformis, bacteroides vulgatus, clostridium perfringens, and peptostreptococcus micros. In humans, tigecycline is involved in the tigecycline action pathway. Tigecycline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tigecycline.
Structure
Data?1582753210
Synonyms
ValueSource
(4S,4AS,5ar,12as)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamideChEBI
GAR 936Kegg
WAY-gar-936Kegg
TygacilKegg
ABBR TGCKegg
GAR-936HMDB
GAR-936,tigecyclineHMDB
Chemical FormulaC29H39N5O8
Average Molecular Weight585.6487
Monoisotopic Molecular Weight585.279863249
IUPAC Name(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Traditional Nametigecycline
CAS Registry Number220620-09-7
SMILES
[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C
InChI Identifier
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1
InChI KeyFPZLLRFZJZRHSY-HJYUBDRYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTetracyclines
Sub ClassNot Available
Direct ParentTetracyclines
Alternative Parents
Substituents
  • Tetracycline
  • Tetracene
  • Naphthacene
  • Anthracene carboxylic acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tetralin
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • N-arylamide
  • Aryl ketone
  • Aralkylamine
  • Cyclohexenone
  • Benzenoid
  • Tertiary alcohol
  • Vinylogous acid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Primary carboxylic acid amide
  • Secondary amine
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Enol
  • Polyol
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.45 g/LNot Available
LogP0.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP0.66ALOGPS
logP-5.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)0.25ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area205.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity159.34 m³·mol⁻¹ChemAxon
Polarizability61.77 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]-263.34230932474
DeepCCS[M+Na]+237.37630932474
AllCCS[M+H]+231.332859911
AllCCS[M+H-H2O]+230.232859911
AllCCS[M+NH4]+232.332859911
AllCCS[M+Na]+232.632859911
AllCCS[M-H]-233.732859911
AllCCS[M+Na-2H]-236.632859911
AllCCS[M+HCOO]-239.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tigecycline[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C4937.9Standard polar33892256
Tigecycline[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C4317.3Standard non polar33892256
Tigecycline[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C4846.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tigecycline,1TMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4428.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4405.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #3CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4483.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #4CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4426.5Semi standard non polar33892256
Tigecycline,1TMS,isomer #5CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4452.7Semi standard non polar33892256
Tigecycline,1TMS,isomer #6CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4330.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #7CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4667.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4325.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #10CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4203.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #11CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4527.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #12CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4363.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #13CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4348.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #14CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4256.5Semi standard non polar33892256
Tigecycline,2TMS,isomer #15CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4578.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #16CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4295.1Semi standard non polar33892256
Tigecycline,2TMS,isomer #17CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4211.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #18CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4540.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #19CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4226.6Semi standard non polar33892256
Tigecycline,2TMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4354.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #20CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4526.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #21CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4376.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #22CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4456.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #3CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4321.5Semi standard non polar33892256
Tigecycline,2TMS,isomer #4CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4348.1Semi standard non polar33892256
Tigecycline,2TMS,isomer #5CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4250.0Semi standard non polar33892256
Tigecycline,2TMS,isomer #6CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4556.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #7CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4300.6Semi standard non polar33892256
Tigecycline,2TMS,isomer #8CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4349.2Semi standard non polar33892256
Tigecycline,2TMS,isomer #9CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4274.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4300.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #10CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4261.0Semi standard non polar33892256
Tigecycline,3TMS,isomer #11CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4198.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #12CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4489.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #13CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4193.8Semi standard non polar33892256
Tigecycline,3TMS,isomer #14CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4476.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #15CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4318.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #16CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4416.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #17CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4277.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #18CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4206.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #19CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4158.7Semi standard non polar33892256
Tigecycline,3TMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4268.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #20CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4454.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #21CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4251.7Semi standard non polar33892256
Tigecycline,3TMS,isomer #22CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4193.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #23CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4491.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #24CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4140.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #25CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4421.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #26CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4263.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #27CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4374.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #28CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4251.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #29CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4199.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #3CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4265.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #30CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4500.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #31CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4202.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #32CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4486.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #33CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4322.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #34CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4419.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #35CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4146.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #36CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4438.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #37CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4281.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #38CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4382.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #39CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4364.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #4CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4191.0Semi standard non polar33892256
Tigecycline,3TMS,isomer #40CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4208.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #41CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4483.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #5CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4494.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #6CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4298.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #7CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4298.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #8CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4215.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #9CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4510.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4269.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #10CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4296.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #11CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4373.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #12CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4260.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #13CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4203.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #14CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4468.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #15CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4199.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #16CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4456.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #17CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4313.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #18CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4404.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #19CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4161.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4263.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #20CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4412.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #21CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4277.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #22CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4372.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #23CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4357.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #24CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4206.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #25CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4471.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #26CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4207.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #27CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4161.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #28CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4433.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #29CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4122.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #3CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4201.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #30CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4369.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #31CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4238.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #32CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4334.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #33CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4162.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #34CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4418.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #35CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4260.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #36CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O4368.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #37CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4314.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #38CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4161.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #39CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4410.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #4CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4475.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #40CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4167.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #41CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4431.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #42CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4276.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #43CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4377.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #44CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4371.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #45CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4204.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #46CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O4461.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #47CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4322.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #48CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4169.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #49CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4429.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #5CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4245.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #50CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4376.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #6CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4179.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #7CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O4444.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #8CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4164.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #9CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4428.6Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4658.8Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4676.1Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #3CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4704.1Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #4CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4699.0Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #5CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4689.8Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #6CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4575.9Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #7CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4887.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #1CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4763.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #10CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4668.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #11CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4987.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #12CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4805.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #13CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4746.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #14CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4678.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #15CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4990.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #16CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4733.6Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #17CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4683.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #18CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O5021.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #19CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4632.9Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #2CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O4760.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #20CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4955.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #21CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4785.8Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #22CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4916.8Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #3CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4755.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #4CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O4748.4Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #5CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4675.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #6CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O4997.7Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #7CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4774.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #8CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4782.4Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #9CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O4710.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4001930000-22e69ebd79236f4379ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9100452000-f130a744591a63d492d42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS ("Tigecycline,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Positive-QTOFsplash10-000i-9000160000-8205fe00cbeb220a33462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOFsplash10-000i-9000220000-30c34f7065bb152df6782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOFsplash10-0079-9000100000-0d8aa036a2d02b9ba45b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOFsplash10-001i-0000190000-29417938cf0db40885022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOFsplash10-009x-1200590000-8a5c06605779c64489482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOFsplash10-000x-9306500000-bf7b1851bb25592d2a432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Positive-QTOFsplash10-014r-0000190000-2f3a401e9caddb3f2db42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOFsplash10-03di-1000190000-eff9b6616268d6dac7772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOFsplash10-0a4i-9100100000-39c157d2209ecbcba3cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOFsplash10-001i-0000490000-070003c98d1b1a89681f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOFsplash10-007w-1001920000-d9c5109819e5f741bd3c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOFsplash10-000x-4001930000-14972d4c792be213b0fa2021-09-25Wishart 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 DB00560 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00560 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00560
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482314
KEGG Compound IDC12012
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTigecycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID149836
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. Kasbekar N: Tigecycline: a new glycylcycline antimicrobial agent. Am J Health Syst Pharm. 2006 Jul 1;63(13):1235-43. [PubMed:16790575 ]
  2. Rose WE, Rybak MJ: Tigecycline: first of a new class of antimicrobial agents. Pharmacotherapy. 2006 Aug;26(8):1099-110. [PubMed:16863487 ]
  3. Sader HS, Jones RN, Stilwell MG, Dowzicky MJ, Fritsche TR: Tigecycline activity tested against 26,474 bloodstream infection isolates: a collection from 6 continents. Diagn Microbiol Infect Dis. 2005 Jul;52(3):181-6. [PubMed:16105562 ]