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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-12 23:28:36 UTC
Update Date2021-10-13 04:41:57 UTC
HMDB IDHMDB0003546
Secondary Accession Numbers
  • HMDB03546
Metabolite Identification
Common NameSalicin
DescriptionSalicin, also known as salicoside or delta-salicin, is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol. Salicin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Salicin exists in all living organisms, ranging from bacteria to humans. Salicin is a bitter tasting compound.
Structure
Data?1582752280
Synonyms
ValueSource
2(Hydroxymethyl)phenyl-beta-D-glucopyranosideChEBI
2-(Hydroxymethyl)phenyl-beta-D-glucopyranosideChEBI
2-(Hydroxymethyl)phenyl-O-beta-D-glucopyranosideChEBI
D-(-)-SalicinChEBI
O-(Hydroxymethyl)phenyl beta-D-glucopyranosideChEBI
SalicosideChEBI
Salicyl alcohol glucosideChEBI
Saligenin beta-D-glucopyranosideChEBI
2(Hydroxymethyl)phenyl-b-D-glucopyranosideGenerator
2(Hydroxymethyl)phenyl-β-D-glucopyranosideGenerator
2-(Hydroxymethyl)phenyl-b-D-glucopyranosideGenerator
2-(Hydroxymethyl)phenyl-β-D-glucopyranosideGenerator
2-(Hydroxymethyl)phenyl-O-b-D-glucopyranosideGenerator
2-(Hydroxymethyl)phenyl-O-β-D-glucopyranosideGenerator
O-(Hydroxymethyl)phenyl b-D-glucopyranosideGenerator
O-(Hydroxymethyl)phenyl β-D-glucopyranosideGenerator
Saligenin b-D-glucopyranosideGenerator
Saligenin β-D-glucopyranosideGenerator
2-(Hydroxymethyl)phenyl hexopyranosideHMDB
D-SalicinHMDB
delta-SalicinHMDB
SalicineHMDB
Saligenin beta-delta-glucopyranosideHMDB
Saligenin-b-D-glucopyranosideHMDB
Saligenin-beta-D-glucopyranosideHMDB
Saligenin-beta-delta-glucopyranosideHMDB
Chemical FormulaC13H18O7
Average Molecular Weight286.2778
Monoisotopic Molecular Weight286.10525293
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Traditional Namesalicin
CAS Registry Number138-52-3
SMILES
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChI KeyNGFMICBWJRZIBI-UJPOAAIJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • O-glycosyl compound
  • Phenoxy compound
  • Benzyl alcohol
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aromatic alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point207 °CNot Available
Boiling Point549.09 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility40 mg/mL at 25 °CNot Available
LogP-1.22HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility24.9 g/LALOGPS
logP10(-1.2) g/LALOGPS
logP10(-1.4) g/LChemAxon
logS10(-1.1) g/LALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67 m³·mol⁻¹ChemAxon
Polarizability27.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.71331661259
DarkChem[M-H]-161.19131661259
DeepCCS[M+H]+163.80530932474
DeepCCS[M-H]-161.40930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SalicinOC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O3386.5Standard polar33892256
SalicinOC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O2736.1Standard non polar33892256
SalicinOC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O2592.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Salicin,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O2439.6Semi standard non polar33892256
Salicin,1TMS,isomer #2C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2422.5Semi standard non polar33892256
Salicin,1TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@@H](O)[C@@H]1O2429.9Semi standard non polar33892256
Salicin,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O2417.7Semi standard non polar33892256
Salicin,1TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@H]1O2419.7Semi standard non polar33892256
Salicin,2TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2407.3Semi standard non polar33892256
Salicin,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@H]1O[Si](C)(C)C2393.0Semi standard non polar33892256
Salicin,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2411.0Semi standard non polar33892256
Salicin,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2401.6Semi standard non polar33892256
Salicin,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2407.8Semi standard non polar33892256
Salicin,2TMS,isomer #5C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2409.9Semi standard non polar33892256
Salicin,2TMS,isomer #6C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2414.1Semi standard non polar33892256
Salicin,2TMS,isomer #7C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2424.3Semi standard non polar33892256
Salicin,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@@H]1CO2393.6Semi standard non polar33892256
Salicin,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O2399.0Semi standard non polar33892256
Salicin,3TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2406.2Semi standard non polar33892256
Salicin,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O[Si](C)(C)C2412.2Semi standard non polar33892256
Salicin,3TMS,isomer #2C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2417.1Semi standard non polar33892256
Salicin,3TMS,isomer #3C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2410.0Semi standard non polar33892256
Salicin,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2407.4Semi standard non polar33892256
Salicin,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2417.3Semi standard non polar33892256
Salicin,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2401.9Semi standard non polar33892256
Salicin,3TMS,isomer #7C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2422.2Semi standard non polar33892256
Salicin,3TMS,isomer #8C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2420.0Semi standard non polar33892256
Salicin,3TMS,isomer #9C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2424.9Semi standard non polar33892256
Salicin,4TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2441.2Semi standard non polar33892256
Salicin,4TMS,isomer #2C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2451.9Semi standard non polar33892256
Salicin,4TMS,isomer #3C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2439.3Semi standard non polar33892256
Salicin,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2441.5Semi standard non polar33892256
Salicin,4TMS,isomer #5C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2460.6Semi standard non polar33892256
Salicin,5TMS,isomer #1C[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2491.4Semi standard non polar33892256
Salicin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O2683.7Semi standard non polar33892256
Salicin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2678.5Semi standard non polar33892256
Salicin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@@H](O)[C@@H]1O2695.2Semi standard non polar33892256
Salicin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O2674.7Semi standard non polar33892256
Salicin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@H]1O2679.2Semi standard non polar33892256
Salicin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2922.2Semi standard non polar33892256
Salicin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2918.2Semi standard non polar33892256
Salicin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O2923.4Semi standard non polar33892256
Salicin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O2909.9Semi standard non polar33892256
Salicin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C2919.7Semi standard non polar33892256
Salicin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O2932.6Semi standard non polar33892256
Salicin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O2932.9Semi standard non polar33892256
Salicin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C2942.2Semi standard non polar33892256
Salicin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@@H]1CO2922.2Semi standard non polar33892256
Salicin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O2921.5Semi standard non polar33892256
Salicin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3144.9Semi standard non polar33892256
Salicin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2CO)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C3110.7Semi standard non polar33892256
Salicin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3143.0Semi standard non polar33892256
Salicin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3155.9Semi standard non polar33892256
Salicin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3107.2Semi standard non polar33892256
Salicin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3136.6Semi standard non polar33892256
Salicin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3106.5Semi standard non polar33892256
Salicin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3144.3Semi standard non polar33892256
Salicin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3149.0Semi standard non polar33892256
Salicin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3156.4Semi standard non polar33892256
Salicin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3323.3Semi standard non polar33892256
Salicin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3352.4Semi standard non polar33892256
Salicin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3324.2Semi standard non polar33892256
Salicin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3301.6Semi standard non polar33892256
Salicin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3319.4Semi standard non polar33892256
Salicin,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3513.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Salicin GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-016s-0931000000-d7cfab7dda5ba5b8cb8d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Salicin GC-EI-TOF (Non-derivatized)splash10-016s-0931000000-d7cfab7dda5ba5b8cb8d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-6970000000-4a3fc41bdfdcae61270a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicin GC-MS (5 TMS) - 70eV, Positivesplash10-001i-1111149000-413e4462b838237eb9902017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Salicin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-0920000000-dd9147181f57af0439332012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-0900000000-5f01886cdb3b1b83482d2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a6r-6900000000-60990058ed2008115d3c2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-0aor-0970000000-b0ab03332dc31197e24d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-0aor-0970000000-1eff788038412eafc6e02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-001i-0920000000-e1a9ed30eb900b2d13f52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-001i-0930000000-53b80e6d9343986fce222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-0a4i-0479000000-e3d1fa41cebd0db517ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin Linear Ion Trap , positive-QTOFsplash10-0a4i-0469000000-7bd2e826ca0d8c4e246b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 10V, Negative-QTOFsplash10-00di-0900000000-a9a3323c5bcb7537be882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 35V, Negative-QTOFsplash10-0079-4990000000-21e7ed9f578486c41d302021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 40V, Negative-QTOFsplash10-00dl-6900000000-abca856686e2a48f338b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 20V, Negative-QTOFsplash10-00di-0900000000-d01a77912186326049192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 20V, Positive-QTOFsplash10-0a4i-0900000000-2ce515c6b24230bee91d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 10V, Positive-QTOFsplash10-0a4i-0910000000-8157b002a15ff77128102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 35V, Positive-QTOFsplash10-0a59-0900000000-08e0bc3883a8879210c32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Salicin 40V, Positive-QTOFsplash10-0a6r-7900000000-60f3f4e5be9e785ee2272021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 10V, Positive-QTOFsplash10-05r9-0970000000-300143a83a460b0b8de62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 20V, Positive-QTOFsplash10-0a4i-0900000000-d56d227c3ed2911b275e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 40V, Positive-QTOFsplash10-0a4i-3900000000-da1f6546fa48606842082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 10V, Negative-QTOFsplash10-0079-0790000000-705ce708dcc235d02e312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 20V, Negative-QTOFsplash10-05fu-3940000000-1b35dca166815881ea112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 40V, Negative-QTOFsplash10-0006-9400000000-45d5d35d6bc2783638e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 10V, Positive-QTOFsplash10-0a4j-3920000000-e8aa896614066fd2844c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Salicin 20V, Positive-QTOFsplash10-014r-2940000000-2eba30eb86decafa54032021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023194
KNApSAcK IDC00002672
Chemspider ID388601
KEGG Compound IDC01451
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalicin
METLIN ID6948
PubChem Compound439503
PDB IDNot Available
ChEBI ID17814
Food Biomarker OntologyNot Available
VMH IDSALCN
MarkerDB IDNot Available
Good Scents IDrw1108911
References
Synthesis ReferenceJulkunen-Tiitto, Riitta; Meier, Beat. The enzymic decomposition of salicin and its derivatives obtained from Salicaceae species. Journal of Natural Products (1992), 55(9), 1204-12.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sakurai M, Ohsako M, Nagano M, Nakamura C, Tsuzuki O, Ichikawa M, Matsumoto Y: [Effect of human serum albumin on transport of drugs through human erythrocyte membranes]. Yakugaku Zasshi. 1996 Aug;116(8):630-8. [PubMed:8831264 ]
  2. Mahdi JG, Mahdi AJ, Mahdi AJ, Bowen ID: The historical analysis of aspirin discovery, its relation to the willow tree and antiproliferative and anticancer potential. Cell Prolif. 2006 Apr;39(2):147-55. [PubMed:16542349 ]
  3. Sadatsune T, Moreno G: [Contribution to the study of the haemolytic streptococci isolated from dogs (author's transl)]. Arq Inst Biol (Sao Paulo). 1975;42:257-64. [PubMed:1236057 ]
  4. Brenner DJ, Hickman-Brenner FW, Holmes B, Hawkey PM, Penner JL, Grimont PA, O'Hara CM: Replacement of NCTC 4175, the current type strain of Proteus vulgaris, with ATCC 29905. Request for an opinion. Int J Syst Bacteriol. 1995 Oct;45(4):870-1. [PubMed:7547312 ]