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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 15:16:49 UTC
Update Date2022-03-07 02:51:36 UTC
HMDB IDHMDB0014399
Secondary Accession Numbers
  • HMDB14399
Metabolite Identification
Common NameDoxycycline
DescriptionDoxycycline is only found in individuals that have used or taken this drug. It is a synthetic tetracycline derivative with similar antimicrobial activity. Animal studies suggest that it may cause less tooth staining than other tetracyclines. It is used in some areas for the treatment of chloroquine-resistant falciparum malaria (malaria, falciparum). [PubChem]Doxycycline, like minocycline, is lipophilic and can pass through the lipid bilayer of bacteria. Doxycycline reversibly binds to the 30 S ribosomal subunits and possibly the 50S ribosomal subunit(s), blocking the binding of aminoacyl tRNA to the mRNA and inhibiting bacterial protein synthesis. Doxycycline prevents the normal function of the apicoplast of Plasmodium falciparum, a malaria causing organism.
Structure
Data?1582753175
Synonyms
ValueSource
(4S,4AR,5S,5ar,6R,12as)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamideChEBI
5-Hydroxy-alpha-6-deoxytetracyclineChEBI
6alpha-Deoxy-5-oxytetracyclineChEBI
DoxiciclinaChEBI
DoxycyclinChEBI
Doxycycline (anhydrous)ChEBI
DoxycyclinumChEBI
JenacyclinChEBI
SupracyclinChEBI
VibramycinChEBI
DoxychelKegg
5-Hydroxy-a-6-deoxytetracyclineGenerator
5-Hydroxy-α-6-deoxytetracyclineGenerator
6a-Deoxy-5-oxytetracyclineGenerator
6Α-deoxy-5-oxytetracyclineGenerator
DOXYHMDB
Doxcycline anhydrousHMDB
Doxycycline hyclateHMDB
Doxycycline monohydrateHMDB
DoxytetracyclineHMDB
Chemical FormulaC22H24N2O8
Average Molecular Weight444.4346
Monoisotopic Molecular Weight444.153265754
IUPAC Name(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Traditional Namevibramycin
CAS Registry Number564-25-0
SMILES
[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O
InChI Identifier
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
InChI KeyJBIWCJUYHHGXTC-AKNGSSGZSA-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
  • Naphthacene
  • Tetracene
  • Anthracene carboxylic acid or derivatives
  • Tetralin
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Aralkylamine
  • Benzenoid
  • Tertiary alcohol
  • Vinylogous acid
  • Tertiary aliphatic amine
  • Amino acid or derivatives
  • Tertiary amine
  • Carboxamide group
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Enol
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point201 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.63 g/LNot Available
LogP-0.2Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available195.579http://allccs.zhulab.cn/database/detail?ID=AllCCS00001398
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP-0.72ALOGPS
logP-3.4ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)7.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity113.89 m³·mol⁻¹ChemAxon
Polarizability42.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-231.08630932474
DeepCCS[M+Na]+206.2530932474
AllCCS[M+H]+201.532859911
AllCCS[M+H-H2O]+199.332859911
AllCCS[M+NH4]+203.632859911
AllCCS[M+Na]+204.232859911
AllCCS[M-H]-204.832859911
AllCCS[M+Na-2H]-205.432859911
AllCCS[M+HCOO]-206.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Doxycycline[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O4845.2Standard polar33892256
Doxycycline[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O3323.8Standard non polar33892256
Doxycycline[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O3836.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Doxycycline,1TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213489.1Semi standard non polar33892256
Doxycycline,1TMS,isomer #2C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213406.8Semi standard non polar33892256
Doxycycline,1TMS,isomer #3C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213525.2Semi standard non polar33892256
Doxycycline,1TMS,isomer #4C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213468.4Semi standard non polar33892256
Doxycycline,1TMS,isomer #5C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213506.6Semi standard non polar33892256
Doxycycline,1TMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213526.2Semi standard non polar33892256
Doxycycline,2TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213388.2Semi standard non polar33892256
Doxycycline,2TMS,isomer #10C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213441.5Semi standard non polar33892256
Doxycycline,2TMS,isomer #11C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213462.9Semi standard non polar33892256
Doxycycline,2TMS,isomer #12C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213476.8Semi standard non polar33892256
Doxycycline,2TMS,isomer #13C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213412.4Semi standard non polar33892256
Doxycycline,2TMS,isomer #14C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213426.6Semi standard non polar33892256
Doxycycline,2TMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213441.9Semi standard non polar33892256
Doxycycline,2TMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213495.2Semi standard non polar33892256
Doxycycline,2TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213451.4Semi standard non polar33892256
Doxycycline,2TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213424.3Semi standard non polar33892256
Doxycycline,2TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213422.8Semi standard non polar33892256
Doxycycline,2TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213485.9Semi standard non polar33892256
Doxycycline,2TMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213396.8Semi standard non polar33892256
Doxycycline,2TMS,isomer #7C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213352.4Semi standard non polar33892256
Doxycycline,2TMS,isomer #8C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213372.4Semi standard non polar33892256
Doxycycline,2TMS,isomer #9C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213354.3Semi standard non polar33892256
Doxycycline,3TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213430.7Semi standard non polar33892256
Doxycycline,3TMS,isomer #10C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213446.3Semi standard non polar33892256
Doxycycline,3TMS,isomer #11C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213466.8Semi standard non polar33892256
Doxycycline,3TMS,isomer #12C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213381.7Semi standard non polar33892256
Doxycycline,3TMS,isomer #13C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213395.8Semi standard non polar33892256
Doxycycline,3TMS,isomer #14C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213383.0Semi standard non polar33892256
Doxycycline,3TMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213342.4Semi standard non polar33892256
Doxycycline,3TMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213320.2Semi standard non polar33892256
Doxycycline,3TMS,isomer #17C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213352.2Semi standard non polar33892256
Doxycycline,3TMS,isomer #18C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213371.7Semi standard non polar33892256
Doxycycline,3TMS,isomer #19C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213413.6Semi standard non polar33892256
Doxycycline,3TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213392.4Semi standard non polar33892256
Doxycycline,3TMS,isomer #20C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213415.7Semi standard non polar33892256
Doxycycline,3TMS,isomer #21C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213442.4Semi standard non polar33892256
Doxycycline,3TMS,isomer #22C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213471.2Semi standard non polar33892256
Doxycycline,3TMS,isomer #23C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213376.2Semi standard non polar33892256
Doxycycline,3TMS,isomer #24C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213432.5Semi standard non polar33892256
Doxycycline,3TMS,isomer #25C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213438.5Semi standard non polar33892256
Doxycycline,3TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213392.9Semi standard non polar33892256
Doxycycline,3TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213403.5Semi standard non polar33892256
Doxycycline,3TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213438.8Semi standard non polar33892256
Doxycycline,3TMS,isomer #6C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213437.2Semi standard non polar33892256
Doxycycline,3TMS,isomer #7C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213483.0Semi standard non polar33892256
Doxycycline,3TMS,isomer #8C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213395.8Semi standard non polar33892256
Doxycycline,3TMS,isomer #9C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213440.1Semi standard non polar33892256
Doxycycline,4TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213427.9Semi standard non polar33892256
Doxycycline,4TMS,isomer #10C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213465.3Semi standard non polar33892256
Doxycycline,4TMS,isomer #11C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213477.4Semi standard non polar33892256
Doxycycline,4TMS,isomer #12C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213414.0Semi standard non polar33892256
Doxycycline,4TMS,isomer #13C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213451.2Semi standard non polar33892256
Doxycycline,4TMS,isomer #14C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213445.5Semi standard non polar33892256
Doxycycline,4TMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213381.1Semi standard non polar33892256
Doxycycline,4TMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213367.0Semi standard non polar33892256
Doxycycline,4TMS,isomer #17C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213399.4Semi standard non polar33892256
Doxycycline,4TMS,isomer #18C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213401.6Semi standard non polar33892256
Doxycycline,4TMS,isomer #19C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213333.9Semi standard non polar33892256
Doxycycline,4TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213430.2Semi standard non polar33892256
Doxycycline,4TMS,isomer #20C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213382.4Semi standard non polar33892256
Doxycycline,4TMS,isomer #21C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213380.5Semi standard non polar33892256
Doxycycline,4TMS,isomer #22C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213400.0Semi standard non polar33892256
Doxycycline,4TMS,isomer #23C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213427.0Semi standard non polar33892256
Doxycycline,4TMS,isomer #24C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213452.3Semi standard non polar33892256
Doxycycline,4TMS,isomer #25C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213410.1Semi standard non polar33892256
Doxycycline,4TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213442.8Semi standard non polar33892256
Doxycycline,4TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213382.0Semi standard non polar33892256
Doxycycline,4TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213394.1Semi standard non polar33892256
Doxycycline,4TMS,isomer #6C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213406.4Semi standard non polar33892256
Doxycycline,4TMS,isomer #7C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213420.3Semi standard non polar33892256
Doxycycline,4TMS,isomer #8C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213426.4Semi standard non polar33892256
Doxycycline,4TMS,isomer #9C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213452.5Semi standard non polar33892256
Doxycycline,5TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213429.7Semi standard non polar33892256
Doxycycline,5TMS,isomer #10C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213474.4Semi standard non polar33892256
Doxycycline,5TMS,isomer #11C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213451.5Semi standard non polar33892256
Doxycycline,5TMS,isomer #12C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213401.6Semi standard non polar33892256
Doxycycline,5TMS,isomer #13C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213414.2Semi standard non polar33892256
Doxycycline,5TMS,isomer #14C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213424.4Semi standard non polar33892256
Doxycycline,5TMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213400.5Semi standard non polar33892256
Doxycycline,5TMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213437.8Semi standard non polar33892256
Doxycycline,5TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213445.9Semi standard non polar33892256
Doxycycline,5TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213464.3Semi standard non polar33892256
Doxycycline,5TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213455.1Semi standard non polar33892256
Doxycycline,5TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213417.5Semi standard non polar33892256
Doxycycline,5TMS,isomer #6C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213441.9Semi standard non polar33892256
Doxycycline,5TMS,isomer #7C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213434.3Semi standard non polar33892256
Doxycycline,5TMS,isomer #8C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213454.8Semi standard non polar33892256
Doxycycline,5TMS,isomer #9C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213470.7Semi standard non polar33892256
Doxycycline,6TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213479.6Semi standard non polar33892256
Doxycycline,6TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213611.6Standard non polar33892256
Doxycycline,6TMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213758.0Standard polar33892256
Doxycycline,6TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213480.1Semi standard non polar33892256
Doxycycline,6TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213465.4Standard non polar33892256
Doxycycline,6TMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213824.7Standard polar33892256
Doxycycline,6TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213486.2Semi standard non polar33892256
Doxycycline,6TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213435.5Standard non polar33892256
Doxycycline,6TMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213831.2Standard polar33892256
Doxycycline,6TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213464.2Semi standard non polar33892256
Doxycycline,6TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213413.9Standard non polar33892256
Doxycycline,6TMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213817.9Standard polar33892256
Doxycycline,6TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213491.6Semi standard non polar33892256
Doxycycline,6TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213443.3Standard non polar33892256
Doxycycline,6TMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213821.2Standard polar33892256
Doxycycline,6TMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213449.1Semi standard non polar33892256
Doxycycline,6TMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213490.7Standard non polar33892256
Doxycycline,6TMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C)[C@]3(O[Si](C)(C)C)C(=O)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C)[C@@H]213816.4Standard polar33892256
Doxycycline,1TBDMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213724.4Semi standard non polar33892256
Doxycycline,1TBDMS,isomer #2C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213691.2Semi standard non polar33892256
Doxycycline,1TBDMS,isomer #3C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213749.2Semi standard non polar33892256
Doxycycline,1TBDMS,isomer #4C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213732.7Semi standard non polar33892256
Doxycycline,1TBDMS,isomer #5C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213727.6Semi standard non polar33892256
Doxycycline,1TBDMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213775.6Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213857.5Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #10C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213896.2Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #11C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213892.5Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #12C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213907.1Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #13C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213868.1Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #14C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213867.5Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213870.4Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213903.0Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213883.7Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213876.0Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213864.5Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213915.6Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #6C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213849.2Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #7C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213822.6Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #8C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213838.4Semi standard non polar33892256
Doxycycline,2TBDMS,isomer #9C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213821.6Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #1C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214038.0Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #10C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214031.0Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #11C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214070.2Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #12C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214002.5Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #13C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214018.3Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #14C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213977.2Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #15C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213974.0Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #16C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213922.2Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #17C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213948.3Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #18C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]213981.5Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #19C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214039.8Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #2C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214008.3Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #20C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214001.1Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #21C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214022.2Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #22C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(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@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214058.5Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #23C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]213975.5Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #24C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214031.0Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #25C[C@H]1C2=CC=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214036.8Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #3C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214020.1Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #4C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214000.7Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #5C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214049.7Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #6C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214046.1Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #7C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214055.5Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #8C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]214024.6Semi standard non polar33892256
Doxycycline,3TBDMS,isomer #9C[C@H]1C2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=O)N[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]214018.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Doxycycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zfr-5392300000-04bc3e193569d5361cd92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Doxycycline GC-MS (3 TMS) - 70eV, Positivesplash10-0002-1350309000-72de0c19abb90597f06e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Doxycycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Doxycycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 10V, Positive-QTOFsplash10-004j-0000900000-026ab0fbae1dd15070672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 20V, Positive-QTOFsplash10-01t9-0101900000-b4323fa1f473089244d42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 40V, Positive-QTOFsplash10-0udi-2594400000-f2ce8a8f6861b35232622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 10V, Negative-QTOFsplash10-0006-0111900000-972580ac62554c18b5b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 20V, Negative-QTOFsplash10-0ue9-1347900000-0a4c864410c35dab696d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 40V, Negative-QTOFsplash10-0006-9274000000-977247efe53ffd07604d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 10V, Negative-QTOFsplash10-0006-0000900000-534d9e06ad5a10761ca52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 20V, Negative-QTOFsplash10-054o-1058900000-571243613867552794e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 40V, Negative-QTOFsplash10-0006-1151900000-a881594f78a577b368092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 10V, Positive-QTOFsplash10-004j-0000900000-03f2125a40ab58671a7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 20V, Positive-QTOFsplash10-004i-0000900000-0caeb4b9b6416b04d8912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Doxycycline 40V, Positive-QTOFsplash10-0f6x-3491500000-84cc2bdb46c951f2c1832021-09-24Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00254 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00254 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 IDDB00254
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00017127
Chemspider ID10469369
KEGG Compound IDC06973
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDoxycycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDDXT
ChEBI ID50845
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. Hoerauf A, Mand S, Fischer K, Kruppa T, Marfo-Debrekyei Y, Debrah AY, Pfarr KM, Adjei O, Buttner DW: Doxycycline as a novel strategy against bancroftian filariasis-depletion of Wolbachia endosymbionts from Wuchereria bancrofti and stop of microfilaria production. Med Microbiol Immunol. 2003 Nov;192(4):211-6. Epub 2003 Mar 5. [PubMed:12684759 ]
  2. Taylor MJ, Makunde WH, McGarry HF, Turner JD, Mand S, Hoerauf A: Macrofilaricidal activity after doxycycline treatment of Wuchereria bancrofti: a double-blind, randomised placebo-controlled trial. Lancet. 2005 Jun 18-24;365(9477):2116-21. [PubMed:15964448 ]
  3. Dahl EL, Shock JL, Shenai BR, Gut J, DeRisi JL, Rosenthal PJ: Tetracyclines specifically target the apicoplast of the malaria parasite Plasmodium falciparum. Antimicrob Agents Chemother. 2006 Sep;50(9):3124-31. [PubMed:16940111 ]

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  2. Zhao XJ, Ishizaki T: A further interaction study of quinine with clinically important drugs by human liver microsomes: determinations of inhibition constant (Ki) and type of inhibition. Eur J Drug Metab Pharmacokinet. 1999 Jul-Sep;24(3):272-8. [PubMed:10716067 ]

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. Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]
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. Babu E, Takeda M, Narikawa S, Kobayashi Y, Yamamoto T, Cha SH, Sekine T, Sakthisekaran D, Endou H: Human organic anion transporters mediate the transport of tetracycline. Jpn J Pharmacol. 2002 Jan;88(1):69-76. [PubMed:11855680 ]