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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2021-09-14 15:39:06 UTC
HMDB IDHMDB0014756
Secondary Accession Numbers
  • HMDB14756
Metabolite Identification
Common NameDemeclocycline
DescriptionDemeclocycline is only found in individuals that have used or taken this drug. It is a tetracycline analog having a 7-chloro and a 6-methyl. Because it is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time. [PubChem]Demeclocycline inhibits cell growth by inhibiting translation. It binds (reversibly) to the 30S and 50S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome, which impairs protein synthesis by bacteria. The binding is reversible in nature. The use in SIADH actually relies on a side-effect of tetracycline antibiotics; many may cause diabetes insipidus (dehydration due to the inability to concentrate urine). It is not completely understood why demeclocycline impairs the action of antidiuretic hormone, but it is thought that it blocks the binding of the hormone to its receptor.
Structure
Data?1582753217
Synonyms
ValueSource
6-Demethyl-7-chlorotetracyclineChEBI
7-Chloro-6-demethyltetracyclineChEBI
[4S-(4alpha,4Aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamideChEBI
DemeclociclinaChEBI
DemeclocyclinumChEBI
DemethylchlortetracyclineChEBI
DMCTChEBI
DMCTCChEBI
[4S-(4a,4Aalpha,5aalpha,6b,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamideGenerator
[4S-(4Α,4aalpha,5aalpha,6β,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamideGenerator
6-DemethylchlorotetracyclineHMDB
DemethylchlorotetracyclineHMDB
DemethylchlortetracyclinHMDB
DemethylchlortetracyclinumHMDB
MethylchlorotetracyclineHMDB
Tri-demethylchlortetracyclineHMDB
Chemical FormulaC21H21ClN2O8
Average Molecular Weight464.853
Monoisotopic Molecular Weight464.098643365
IUPAC Name(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Traditional Namedemeclocycline
CAS Registry Number127-33-3
SMILES
[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O
InChI Identifier
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
InChI KeyFMTDIUIBLCQGJB-SEYHBJAFSA-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
  • Tetralin
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Cyclohexenone
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Tertiary alcohol
  • Vinylogous acid
  • Carboxamide group
  • Amino acid or derivatives
  • Tertiary amine
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Tertiary aliphatic amine
  • Ketone
  • Carboxylic acid derivative
  • Enol
  • Polyol
  • Organooxygen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.53 g/LNot Available
LogP0.2Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available195.948http://allccs.zhulab.cn/database/detail?ID=AllCCS00001391
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP10(-0.4) g/LALOGPS
logP10(-3.2) g/LChemAxon
logS10(-2.9) g/LALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area181.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity114.35 m³·mol⁻¹ChemAxon
Polarizability43.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Demeclocycline[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O5022.0Standard polar33892256
Demeclocycline[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O3413.5Standard non polar33892256
Demeclocycline[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C([C@H]2O)C(Cl)=CC=C1O4019.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Demeclocycline,1TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123620.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #2CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123669.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #3CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123567.7Semi standard non polar33892256
Demeclocycline,1TMS,isomer #4CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123637.4Semi standard non polar33892256
Demeclocycline,1TMS,isomer #5CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123626.3Semi standard non polar33892256
Demeclocycline,1TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123652.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123571.5Semi standard non polar33892256
Demeclocycline,2TMS,isomer #10CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123527.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #11CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123494.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123491.7Semi standard non polar33892256
Demeclocycline,2TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123564.1Semi standard non polar33892256
Demeclocycline,2TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123539.8Semi standard non polar33892256
Demeclocycline,2TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123589.6Semi standard non polar33892256
Demeclocycline,2TMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123642.5Semi standard non polar33892256
Demeclocycline,2TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123491.3Semi standard non polar33892256
Demeclocycline,2TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123547.4Semi standard non polar33892256
Demeclocycline,2TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123525.0Semi standard non polar33892256
Demeclocycline,2TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123517.9Semi standard non polar33892256
Demeclocycline,2TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123541.6Semi standard non polar33892256
Demeclocycline,2TMS,isomer #7CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123577.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #8CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123554.2Semi standard non polar33892256
Demeclocycline,2TMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123590.9Semi standard non polar33892256
Demeclocycline,3TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123488.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123459.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #11CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123527.1Semi standard non polar33892256
Demeclocycline,3TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123539.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123486.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123491.7Semi standard non polar33892256
Demeclocycline,3TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123549.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123564.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #17CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123510.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #18CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123579.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #19CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123511.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123543.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123493.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123441.0Semi standard non polar33892256
Demeclocycline,3TMS,isomer #22CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123498.5Semi standard non polar33892256
Demeclocycline,3TMS,isomer #23CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123524.8Semi standard non polar33892256
Demeclocycline,3TMS,isomer #24CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123530.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #25CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123586.6Semi standard non polar33892256
Demeclocycline,3TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123492.3Semi standard non polar33892256
Demeclocycline,3TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123507.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123493.2Semi standard non polar33892256
Demeclocycline,3TMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123434.1Semi standard non polar33892256
Demeclocycline,3TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123428.0Semi standard non polar33892256
Demeclocycline,3TMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123518.4Semi standard non polar33892256
Demeclocycline,3TMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123514.1Semi standard non polar33892256
Demeclocycline,4TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123523.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123417.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #11CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123470.6Semi standard non polar33892256
Demeclocycline,4TMS,isomer #12CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123491.5Semi standard non polar33892256
Demeclocycline,4TMS,isomer #13CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123544.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #14CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123489.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123529.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123528.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #17CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123471.9Semi standard non polar33892256
Demeclocycline,4TMS,isomer #18CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123497.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #19CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123541.7Semi standard non polar33892256
Demeclocycline,4TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123465.5Semi standard non polar33892256
Demeclocycline,4TMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123573.1Semi standard non polar33892256
Demeclocycline,4TMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123522.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #22CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123487.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #23CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123525.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #24CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123459.2Semi standard non polar33892256
Demeclocycline,4TMS,isomer #25CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123546.6Semi standard non polar33892256
Demeclocycline,4TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123466.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123528.9Semi standard non polar33892256
Demeclocycline,4TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123534.7Semi standard non polar33892256
Demeclocycline,4TMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123475.8Semi standard non polar33892256
Demeclocycline,4TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123504.8Semi standard non polar33892256
Demeclocycline,4TMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123486.3Semi standard non polar33892256
Demeclocycline,4TMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123473.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123519.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123480.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #11CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123549.1Semi standard non polar33892256
Demeclocycline,5TMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123539.2Semi standard non polar33892256
Demeclocycline,5TMS,isomer #13CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123556.0Semi standard non polar33892256
Demeclocycline,5TMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123501.6Semi standard non polar33892256
Demeclocycline,5TMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123568.3Semi standard non polar33892256
Demeclocycline,5TMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123526.0Semi standard non polar33892256
Demeclocycline,5TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123530.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123479.4Semi standard non polar33892256
Demeclocycline,5TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123504.6Semi standard non polar33892256
Demeclocycline,5TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123540.7Semi standard non polar33892256
Demeclocycline,5TMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123558.2Semi standard non polar33892256
Demeclocycline,5TMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123513.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123493.5Semi standard non polar33892256
Demeclocycline,5TMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123533.2Semi standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123562.0Semi standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123679.6Standard non polar33892256
Demeclocycline,6TMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123865.2Standard polar33892256
Demeclocycline,6TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123573.3Semi standard non polar33892256
Demeclocycline,6TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123510.4Standard non polar33892256
Demeclocycline,6TMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123954.0Standard polar33892256
Demeclocycline,6TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123528.2Semi standard non polar33892256
Demeclocycline,6TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123536.0Standard non polar33892256
Demeclocycline,6TMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123888.0Standard polar33892256
Demeclocycline,6TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123583.3Semi standard non polar33892256
Demeclocycline,6TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123491.6Standard non polar33892256
Demeclocycline,6TMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123938.0Standard polar33892256
Demeclocycline,6TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123553.6Semi standard non polar33892256
Demeclocycline,6TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123480.1Standard non polar33892256
Demeclocycline,6TMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123972.4Standard polar33892256
Demeclocycline,6TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123570.4Semi standard non polar33892256
Demeclocycline,6TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123518.8Standard non polar33892256
Demeclocycline,6TMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C)[C@H]3C[C@@H]123938.0Standard polar33892256
Demeclocycline,1TBDMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123873.4Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #2CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123880.5Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #3CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123848.7Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #4CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123843.9Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #5CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123856.9Semi standard non polar33892256
Demeclocycline,1TBDMS,isomer #6CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123930.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124007.8Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #10CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123996.6Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #11CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123944.2Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #12CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123955.5Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #13CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123999.2Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123972.4Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #15CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124029.9Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124045.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123963.6Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123997.0Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123965.5Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123979.8Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #6CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123976.3Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #7CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]123989.9Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #8CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]123956.4Semi standard non polar33892256
Demeclocycline,2TBDMS,isomer #9CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124018.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #1CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124113.1Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #10CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124091.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #11CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124144.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #12CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124150.6Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #13CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124088.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #14CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124108.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #15CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124143.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #16CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124167.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #17CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124105.5Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #18CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124169.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #19CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124145.9Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #2CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124151.7Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #20CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124129.8Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #21CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124056.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #22CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124114.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #23CN(C)[C@@H]1C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124149.7Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #24CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124131.9Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #25CN(C)[C@@H]1C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124191.1Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #3CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124114.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #4CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124126.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #5CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124137.3Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #6CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124078.6Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #7CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124065.0Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #8CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]124153.4Semi standard non polar33892256
Demeclocycline,3TBDMS,isomer #9CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]2(O)C(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]124146.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9378400000-329aa1208117aab0f5e42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (3 TMS) - 70eV, Positivesplash10-1000-4010091000-c8e0c401309a9457563b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_4_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TMS_5_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (TBDMS_3_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Demeclocycline GC-MS ("Demeclocycline,2TMS,#6" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Positive-QTOFsplash10-00kb-0000900000-8c58dc160e3ba638d92d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOFsplash10-000t-0000900000-a779de3a79a402d35f642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOFsplash10-0040-2169800000-5312c1175cabffae70032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOFsplash10-03di-0000900000-b1c5caf8c7a1c0f220c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOFsplash10-0w91-0002900000-215d2308de52f38ae15c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOFsplash10-0006-9166000000-d2735acbcbfa1a93efd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Positive-QTOFsplash10-00kb-0000900000-34564ceb210387de33e42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Positive-QTOFsplash10-0002-0000900000-fde2bfb10ade341c41432021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Positive-QTOFsplash10-052u-4619400000-d50ccc394c468f134b282021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 10V, Negative-QTOFsplash10-03di-0001900000-313f2690b1b4b1750c3a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 20V, Negative-QTOFsplash10-001i-7039800000-fa843a609f56e5c2ae512021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Demeclocycline 40V, Negative-QTOFsplash10-001l-7059700000-3fa3ce3dfc5f6d5a71872021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 DB00618 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00618 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 IDDB00618
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDemeclocycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID4392
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1306191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. De Troyer A, Demanet JC: Correction of antidiuresis by demeclocycline. N Engl J Med. 1975 Oct 30;293(18):915-8. [PubMed:170519 ]