Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:01 UTC
HMDB IDHMDB0015564
Secondary Accession Numbers
  • HMDB15564
Metabolite Identification
Common NameLincomycin
DescriptionLincomycin is only found in individuals that have used or taken this drug. It is an antibiotic produced by Streptomyces lincolnensis var. lincolnensis. It has been used in the treatment of staphylococcal, streptococcal, and Bacteroides fragilis infections. [PubChem]Lincomycin inhibits protein synthesis in susceptible bacteria by binding to the 50 S subunits of bacterial ribosomes and preventing peptide bond formation upon transcription. It is usually considered bacteriostatic, but may be bactericidal in high concentrations or when used against highly susceptible organisms.
Structure
Data?1582753311
Synonyms
ValueSource
LCMHMDB
LincomycineHMDB
LincomyocinHMDB
EpilincomycinHMDB
Hemihydrate lincomycin monohydrochlorideHMDB
LincocinHMDB
LincolnensinHMDB
Lincomycin aHMDB
Lincomycin hydrochlorideHMDB
Lincomycin monohydrochlorideHMDB
Lincomycin monohydrochloride, (2S-cis)-isomerHMDB
Lincomycin monohydrochloride, (L-threo)-isomerHMDB
Lincomycin monohydrochloride, hemihydrateHMDB
Lincomycin, (2S-cis)-isomerHMDB
Lincomycin, (L-threo)-isomerHMDB
Chemical FormulaC18H34N2O6S
Average Molecular Weight406.537
Monoisotopic Molecular Weight406.21375752
IUPAC Name(4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Traditional Namelincomycin
CAS Registry Number154-21-2
SMILES
[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC
InChI Identifier
InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11?,12-,13+,14-,15-,16-,18-/m1/s1
InChI KeyOJMMVQQUTAEWLP-ISVUEQNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentProline and derivatives
Alternative Parents
Substituents
  • Proline or derivatives
  • Alpha-amino acid amide
  • Glycosyl compound
  • S-glycosyl compound
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monosaccharide
  • Oxane
  • N-alkylpyrrolidine
  • Monothioacetal
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Oxacycle
  • Sulfenyl compound
  • Polyol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility29.3 g/LNot Available
LogP0.56HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29.3 g/LALOGPS
logP0.5ALOGPS
logP-0.32ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.37ChemAxon
pKa (Strongest Basic)7.97ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area122.49 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity102.67 m³·mol⁻¹ChemAxon
Polarizability43.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+197.19231661259
DarkChem[M-H]-190.75731661259
DeepCCS[M+H]+193.46730932474
DeepCCS[M-H]-191.3630932474
DeepCCS[M-2H]-224.630932474
DeepCCS[M+Na]+199.3830932474
AllCCS[M+H]+199.532859911
AllCCS[M+H-H2O]+197.332859911
AllCCS[M+NH4]+201.532859911
AllCCS[M+Na]+202.132859911
AllCCS[M-H]-193.732859911
AllCCS[M+Na-2H]-194.732859911
AllCCS[M+HCOO]-196.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lincomycin[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC3474.7Standard polar33892256
Lincomycin[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC3026.9Standard non polar33892256
Lincomycin[H][C@@]1(O[C@]([H])([C@H](NC(=O)C2C[C@@H](CCC)CN2C)[C@@H](C)O)[C@H](O)[C@H](O)[C@H]1O)SC3133.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lincomycin,1TMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C12962.7Semi standard non polar33892256
Lincomycin,1TMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C12903.8Semi standard non polar33892256
Lincomycin,1TMS,isomer #3CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C12915.5Semi standard non polar33892256
Lincomycin,1TMS,isomer #4CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)N(C)C12914.9Semi standard non polar33892256
Lincomycin,1TMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C12872.2Semi standard non polar33892256
Lincomycin,2TMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)N(C)C12938.8Semi standard non polar33892256
Lincomycin,2TMS,isomer #10CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C12898.5Semi standard non polar33892256
Lincomycin,2TMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C12945.5Semi standard non polar33892256
Lincomycin,2TMS,isomer #3CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C12935.1Semi standard non polar33892256
Lincomycin,2TMS,isomer #4CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C12932.4Semi standard non polar33892256
Lincomycin,2TMS,isomer #5CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C12889.2Semi standard non polar33892256
Lincomycin,2TMS,isomer #6CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C12904.6Semi standard non polar33892256
Lincomycin,2TMS,isomer #7CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12896.0Semi standard non polar33892256
Lincomycin,2TMS,isomer #8CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C12907.3Semi standard non polar33892256
Lincomycin,2TMS,isomer #9CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C12891.4Semi standard non polar33892256
Lincomycin,3TMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)N(C)C12945.4Semi standard non polar33892256
Lincomycin,3TMS,isomer #10CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C12923.0Semi standard non polar33892256
Lincomycin,3TMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)N(C)C12923.6Semi standard non polar33892256
Lincomycin,3TMS,isomer #3CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C)N(C)C12947.6Semi standard non polar33892256
Lincomycin,3TMS,isomer #4CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C12938.8Semi standard non polar33892256
Lincomycin,3TMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C12939.5Semi standard non polar33892256
Lincomycin,3TMS,isomer #6CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12950.1Semi standard non polar33892256
Lincomycin,3TMS,isomer #7CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C12912.4Semi standard non polar33892256
Lincomycin,3TMS,isomer #8CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12911.1Semi standard non polar33892256
Lincomycin,3TMS,isomer #9CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12922.0Semi standard non polar33892256
Lincomycin,4TMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)N(C)C12957.3Semi standard non polar33892256
Lincomycin,4TMS,isomer #2CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)[Si](C)(C)C)N(C)C12986.9Semi standard non polar33892256
Lincomycin,4TMS,isomer #3CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12975.1Semi standard non polar33892256
Lincomycin,4TMS,isomer #4CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12980.9Semi standard non polar33892256
Lincomycin,4TMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C12964.7Semi standard non polar33892256
Lincomycin,5TMS,isomer #1CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C13028.9Semi standard non polar33892256
Lincomycin,5TMS,isomer #1CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C13057.3Standard non polar33892256
Lincomycin,5TMS,isomer #1CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[Si](C)(C)C)N(C)C13236.5Standard polar33892256
Lincomycin,1TBDMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C13187.2Semi standard non polar33892256
Lincomycin,1TBDMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13136.0Semi standard non polar33892256
Lincomycin,1TBDMS,isomer #3CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C13142.2Semi standard non polar33892256
Lincomycin,1TBDMS,isomer #4CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)N(C)C13144.7Semi standard non polar33892256
Lincomycin,1TBDMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13106.1Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)N(C)C13405.5Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #10CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13360.4Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C13383.8Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #3CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13396.6Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #4CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13392.8Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #5CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13350.3Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #6CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13345.8Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #7CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13350.9Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #8CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C13349.0Semi standard non polar33892256
Lincomycin,2TBDMS,isomer #9CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13345.5Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)N(C)C13568.0Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #10CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13571.2Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #2CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13566.3Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #3CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13614.5Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #4CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13562.3Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13592.5Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #6CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13608.7Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #7CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13516.7Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #8CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13564.5Semi standard non polar33892256
Lincomycin,3TBDMS,isomer #9CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13560.0Semi standard non polar33892256
Lincomycin,4TBDMS,isomer #1CCC[C@@H]1CC(C(=O)N[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)N(C)C13683.9Semi standard non polar33892256
Lincomycin,4TBDMS,isomer #2CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)[Si](C)(C)C(C)(C)C)N(C)C13796.3Semi standard non polar33892256
Lincomycin,4TBDMS,isomer #3CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13787.7Semi standard non polar33892256
Lincomycin,4TBDMS,isomer #4CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13784.9Semi standard non polar33892256
Lincomycin,4TBDMS,isomer #5CCC[C@@H]1CC(C(=O)N([C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C13746.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lincomycin GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2913000000-d125ca442f4c601e9a392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lincomycin GC-MS (4 TMS) - 70eV, Positivesplash10-00c0-9602106000-31350d9eb8fe0368bfa62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lincomycin 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 - Lincomycin 10V, Positive-QTOFsplash10-000i-0319200000-139ddcba34e19650ea5f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 20V, Positive-QTOFsplash10-004i-2931000000-bed26638dffce4e953022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 40V, Positive-QTOFsplash10-004i-7910000000-7d724ec0afa72d0b45a12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 10V, Negative-QTOFsplash10-0a4s-6292200000-03967da3887e930924aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 20V, Negative-QTOFsplash10-0ap1-9213000000-00ec697880a56054289f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 40V, Negative-QTOFsplash10-00kg-9531000000-92262505990e7631d58a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 10V, Positive-QTOFsplash10-0a4i-0900700000-cd9a0a26391bdfe078b32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 20V, Positive-QTOFsplash10-0059-5911100000-5d8c7fc41772fd9bab9d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 40V, Positive-QTOFsplash10-01pp-9100000000-217fb752e33a908a40282021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 10V, Negative-QTOFsplash10-0a4i-0014900000-d2789e972b45dee526dc2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 20V, Negative-QTOFsplash10-0002-9464100000-75f0ff15f86ac44459c12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lincomycin 40V, Negative-QTOFsplash10-0002-9200000000-d2d2ba061cb2b04d99772021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01627 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01627 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097405
KNApSAcK IDC00017955
Chemspider ID570892
KEGG Compound IDC06812
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLincomycin
METLIN IDNot Available
PubChem Compound656509
PDB IDNot Available
ChEBI ID6472
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available