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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:58:09 UTC
Update Date2021-10-13 06:45:18 UTC
HMDB IDHMDB0035030
Secondary Accession Numbers
  • HMDB35030
Metabolite Identification
Common NameAmygdalin
DescriptionAmygdalin is found in almond. Bitter glycoside of the Rosaceae, found especially in kernels of cherries, peaches and apricots. Amygdalin is present in cold pressed bitter almond oil from the above sources prior to enzymic hydolysis and steam distillation for food use Amygdalin , C20H27NO11, is a glycoside initially isolated from the seeds of the tree Prunus dulcis, also known as bitter almonds, by Pierre-Jean Robiquet and A. F. Boutron-Charlard in 1803, and subsequently investigated by Liebig and Wohler in 1830, and others. Several other related species in the genus of Prunus, including apricot (Prunus armeniaca) and black cherry (Prunus serotina), also contain amygdalin. It was promoted as a cancer cure by Ernst T. Krebs under the name "Vitamin B17", but studies have found it to be ineffective. Amygdalin is sometimes confounded with laevomandelonitrile, also called laetrile for short; however, amygdalin and laetrile are different chemical compounds
Structure
Data?1563862653
Synonyms
ValueSource
(-)-D-Mandelonitrile beta-D-gentiobiosideHMDB
(R)-AmygdalinHMDB
(R)-AmygdalosideHMDB
(R)-LaenitrileHMDB
AmygdalosideHMDB, MeSH
D(-)-Mandelonitrile-beta-D-gentiobiosideHMDB
D(-)-Mandelonitrile-β-D-gentiobiosideHMDB
D-AmygdalinHMDB
D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucosideHMDB
GlucoprunasinHMDB
Mandelonitrile gentiobiosideHMDB
Mandelonitrile-β-gentiobiosideHMDB
NSC 15780HMDB
Mandelonitrile-beta-gentiobiosideMeSH, HMDB
NeoamygdalinMeSH, HMDB
LaetrileMeSH, HMDB
Mandelonitrile beta gentiobiosideMeSH, HMDB
AmygdalinMeSH
Chemical FormulaC20H27NO11
Average Molecular Weight457.4285
Monoisotopic Molecular Weight457.158410711
IUPAC Name2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile
Traditional Nameamygdalin
CAS Registry Number29883-15-6
SMILES
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
InChI KeyXUCIJNAGGSZNQT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic glycosides
Alternative Parents
Substituents
  • Cyanogenic glycoside
  • Disaccharide
  • O-glycosyl compound
  • Monocyclic benzene moiety
  • Oxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Nitrile
  • Carbonitrile
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • 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 Point214 °CNot Available
Boiling Point743.27 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-2.237 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility35.3 g/LALOGPS
logP10(-1.3) g/LALOGPS
logP10(-2.6) g/LChemAxon
logS10(-1.1) g/LALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity102.51 m³·mol⁻¹ChemAxon
Polarizability44.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.29831661259
DarkChem[M-H]-200.1931661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3555.4Standard polar33892256
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O4115.3Standard non polar33892256
AmygdalinOCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3977.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amygdalin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3712.4Semi standard non polar33892256
Amygdalin,1TMS,isomer #2C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3707.9Semi standard non polar33892256
Amygdalin,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3668.6Semi standard non polar33892256
Amygdalin,1TMS,isomer #4C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3720.6Semi standard non polar33892256
Amygdalin,1TMS,isomer #5C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3706.7Semi standard non polar33892256
Amygdalin,1TMS,isomer #6C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3662.9Semi standard non polar33892256
Amygdalin,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3708.8Semi standard non polar33892256
Amygdalin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3626.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #10C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3627.3Semi standard non polar33892256
Amygdalin,2TMS,isomer #11C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3616.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #12C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3622.2Semi standard non polar33892256
Amygdalin,2TMS,isomer #13C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3611.2Semi standard non polar33892256
Amygdalin,2TMS,isomer #14C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O3571.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #15C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3606.6Semi standard non polar33892256
Amygdalin,2TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O3651.1Semi standard non polar33892256
Amygdalin,2TMS,isomer #17C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3604.9Semi standard non polar33892256
Amygdalin,2TMS,isomer #18C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3647.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #19C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O3628.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3592.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #20C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C3634.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C3620.9Semi standard non polar33892256
Amygdalin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3634.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3642.4Semi standard non polar33892256
Amygdalin,2TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3594.5Semi standard non polar33892256
Amygdalin,2TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3642.6Semi standard non polar33892256
Amygdalin,2TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O3644.8Semi standard non polar33892256
Amygdalin,2TMS,isomer #8C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O3600.0Semi standard non polar33892256
Amygdalin,2TMS,isomer #9C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OC(CO)C(O)C1O3641.8Semi standard non polar33892256
Amygdalin,3TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3549.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3590.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3545.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3593.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3560.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3563.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3553.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3582.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O3589.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O3583.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #19C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O3577.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3559.4Semi standard non polar33892256
Amygdalin,3TMS,isomer #20C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3585.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3561.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #22C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O3550.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #23C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O3573.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #24C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3584.2Semi standard non polar33892256
Amygdalin,3TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3586.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #26C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3582.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #27C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3546.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3574.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #29C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3556.0Semi standard non polar33892256
Amygdalin,3TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3586.3Semi standard non polar33892256
Amygdalin,3TMS,isomer #30C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3543.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #31C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3553.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #32C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3584.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3579.4Semi standard non polar33892256
Amygdalin,3TMS,isomer #34C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3585.8Semi standard non polar33892256
Amygdalin,3TMS,isomer #35C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3587.5Semi standard non polar33892256
Amygdalin,3TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3547.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3588.9Semi standard non polar33892256
Amygdalin,3TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3547.7Semi standard non polar33892256
Amygdalin,3TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3552.6Semi standard non polar33892256
Amygdalin,3TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3519.1Semi standard non polar33892256
Amygdalin,3TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3553.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3464.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3485.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3479.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3442.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3486.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3454.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3467.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #16C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3452.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #17C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3487.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #18C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3501.3Semi standard non polar33892256
Amygdalin,4TMS,isomer #19C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3482.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3482.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #20C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3495.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3515.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #22C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O3483.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #23C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C3464.9Semi standard non polar33892256
Amygdalin,4TMS,isomer #24C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3503.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #25C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3483.8Semi standard non polar33892256
Amygdalin,4TMS,isomer #26C[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O3516.5Semi standard non polar33892256
Amygdalin,4TMS,isomer #27C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3486.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #28C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC(CO)C(O)C1O[Si](C)(C)C3468.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #29C[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O3465.2Semi standard non polar33892256
Amygdalin,4TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3440.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #30C[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(CO)C(O)C1O3507.8Semi standard non polar33892256
Amygdalin,4TMS,isomer #31C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3478.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #32C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3461.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #33C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3463.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #34C[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O3467.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #35C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3511.4Semi standard non polar33892256
Amygdalin,4TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3489.7Semi standard non polar33892256
Amygdalin,4TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3494.1Semi standard non polar33892256
Amygdalin,4TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3456.6Semi standard non polar33892256
Amygdalin,4TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3500.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3489.0Semi standard non polar33892256
Amygdalin,4TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3500.8Semi standard non polar33892256
Amygdalin,5TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3401.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #10C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3436.5Semi standard non polar33892256
Amygdalin,5TMS,isomer #11C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3374.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #12C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3399.9Semi standard non polar33892256
Amygdalin,5TMS,isomer #13C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3373.4Semi standard non polar33892256
Amygdalin,5TMS,isomer #14C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3405.9Semi standard non polar33892256
Amygdalin,5TMS,isomer #15C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3436.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3394.2Semi standard non polar33892256
Amygdalin,5TMS,isomer #17C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3382.6Semi standard non polar33892256
Amygdalin,5TMS,isomer #18C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3383.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #19C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O3404.0Semi standard non polar33892256
Amygdalin,5TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3370.6Semi standard non polar33892256
Amygdalin,5TMS,isomer #20C[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3378.3Semi standard non polar33892256
Amygdalin,5TMS,isomer #21C[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C3385.2Semi standard non polar33892256
Amygdalin,5TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3404.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3374.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3396.4Semi standard non polar33892256
Amygdalin,5TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3373.1Semi standard non polar33892256
Amygdalin,5TMS,isomer #7C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3389.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #8C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3418.7Semi standard non polar33892256
Amygdalin,5TMS,isomer #9C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3388.8Semi standard non polar33892256
Amygdalin,6TMS,isomer #1C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3331.7Semi standard non polar33892256
Amygdalin,6TMS,isomer #2C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3349.1Semi standard non polar33892256
Amygdalin,6TMS,isomer #3C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3329.2Semi standard non polar33892256
Amygdalin,6TMS,isomer #4C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3355.9Semi standard non polar33892256
Amygdalin,6TMS,isomer #5C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3363.9Semi standard non polar33892256
Amygdalin,6TMS,isomer #6C[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3360.0Semi standard non polar33892256
Amygdalin,6TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3334.8Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O3907.8Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O3935.1Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O3911.5Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O3936.5Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O3926.9Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C1O3898.4Semi standard non polar33892256
Amygdalin,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O3940.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O4009.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4031.8Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4036.5Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C4031.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4019.8Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O4001.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O4007.0Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4041.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4000.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4031.3Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4011.2Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3989.6Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C4023.7Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C4013.1Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4007.5Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4006.3Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3978.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4015.4Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O4043.9Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4002.0Semi standard non polar33892256
Amygdalin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC(CO)C(O)C1O4034.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O4079.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4085.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4072.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4096.4Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4090.1Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4087.4Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4076.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4136.8Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4127.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4107.6Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O4107.7Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4074.6Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1C(OC(C#N)C2=CC=CC=C2)OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4116.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4101.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O4112.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(CO)C(O)C1O4107.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O4102.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4126.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O4139.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O4117.1Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O4110.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O4111.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4081.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C1O4118.0Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C1O4124.2Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4110.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4110.5Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C#N)C2=CC=CC=C2)C(O)C1O4120.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4113.9Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4066.8Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4094.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4079.7Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4077.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4093.3Semi standard non polar33892256
Amygdalin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4092.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mx-3964600000-28e032c9faa617e24d812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (3 TMS) - 70eV, Positivesplash10-0aor-3851049000-e90b077fb54d8ae5064f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amygdalin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0002-5891300000-fba689b4129df72c18f42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319400000-3553b5187f5432e0f5092021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Negative-QTOFsplash10-0229-1915200000-42ea18ed3050f7c2d7102021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0w2i-4900000000-e61f4cfa248ba96097af2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319300000-a439d0cade12166f63ca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-0319300000-dc62f92995638c4ac5c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-9200000000-79e3e830d8a6a67a39612021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0aba-9200000000-b38e139fc6acee04b5662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-2915100000-fb6531aeefe3f224edf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-00di-2925100000-8569fc4373d740c75ba32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-03dr-5900000000-4406d5189b9c0b24eddb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0w29-4900000000-72d862d413fd46f5fb942021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0759-9400000000-12c917decf8164b2b2502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Amygdalin 6V, Positive-QTOFsplash10-0229-1915200000-c364edb3e61b2dda82a72021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Positive-QTOFsplash10-001i-0910500000-43b5416a1c65aade6dd72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Positive-QTOFsplash10-00lr-0900000000-a7b743b4f6c48ceeeec32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Positive-QTOFsplash10-001i-2900000000-c994efea7d35cfc3bc8d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Negative-QTOFsplash10-0a59-1920600000-bca6d39107a0a3d2c07f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Negative-QTOFsplash10-001i-2900100000-3b83f13850f0c4b209be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Negative-QTOFsplash10-003r-6900000000-d6216be611d875daf6952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Negative-QTOFsplash10-0a4i-0709700000-92924002bf77a15529d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Negative-QTOFsplash10-014i-1912100000-f3e6a125f73a7327f2712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 40V, Negative-QTOFsplash10-00lr-5900000000-96e192d154a114a1c28d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 10V, Positive-QTOFsplash10-014i-0900300000-26cd8e61ab293ad5ea6c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amygdalin 20V, Positive-QTOFsplash10-014i-2911200000-36f5a258da8c009d4a582021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013636
KNApSAcK IDC00001437
Chemspider ID2095
KEGG Compound IDC08325
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAmygdalin
METLIN IDNot Available
PubChem Compound2180
PDB IDNot Available
ChEBI ID27613
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1233651
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hwang HJ, Kim P, Kim CJ, Lee HJ, Shim I, Yin CS, Yang Y, Hahm DH: Antinociceptive effect of amygdalin isolated from Prunus armeniaca on formalin-induced pain in rats. Biol Pharm Bull. 2008 Aug;31(8):1559-64. [PubMed:18670089 ]
  2. Chang HK, Shin MS, Yang HY, Lee JW, Kim YS, Lee MH, Kim J, Kim KH, Kim CJ: Amygdalin induces apoptosis through regulation of Bax and Bcl-2 expressions in human DU145 and LNCaP prostate cancer cells. Biol Pharm Bull. 2006 Aug;29(8):1597-602. [PubMed:16880611 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Glycosidase probably involved in the intestinal absorption and metabolism of dietary flavonoid glycosides. Able to hydrolyze a broad variety of glycosides including phytoestrogens, flavonols, flavones, flavanones and cyanogens. Possesses beta-glycosylceramidase activity and may be involved in a nonlysosomal catabolic pathway of glycosylceramide.
Gene Name:
GBA3
Uniprot ID:
Q9H227
Molecular weight:
Not Available
Reactions
Prunasin + D-Glucose → Amygdalin + Waterdetails