Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:46 UTC
Update Date2022-03-07 02:53:36 UTC
HMDB IDHMDB0033107
Secondary Accession Numbers
  • HMDB33107
Metabolite Identification
Common NameSemilepidinoside A
DescriptionSemilepidinoside A 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. Semilepidinoside A has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make semilepidinoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Semilepidinoside A.
Structure
Data?1563862354
SynonymsNot Available
Chemical FormulaC16H20N2O6
Average Molecular Weight336.3398
Monoisotopic Molecular Weight336.132136382
IUPAC Name2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18)
InChI KeyPVXWBKJKWJZGQJ-UHFFFAOYSA-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
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Azacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Alcohol
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point188 - 190 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.97 g/LALOGPS
logP-0.05ALOGPS
logP-0.76ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)7.06ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.3 m³·mol⁻¹ChemAxon
Polarizability33.36 ųChemAxon
Number of Rings3ChemAxon
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]+178.64131661259
DarkChem[M-H]-180.53531661259
DeepCCS[M+H]+175.69930932474
DeepCCS[M-H]-173.34130932474
DeepCCS[M-2H]-207.15130932474
DeepCCS[M+Na]+182.37830932474
AllCCS[M+H]+180.632859911
AllCCS[M+H-H2O]+177.632859911
AllCCS[M+NH4]+183.432859911
AllCCS[M+Na]+184.232859911
AllCCS[M-H]-176.932859911
AllCCS[M+Na-2H]-176.832859911
AllCCS[M+HCOO]-176.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Semilepidinoside AOCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O4003.1Standard polar33892256
Semilepidinoside AOCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O3115.3Standard non polar33892256
Semilepidinoside AOCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O3314.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Semilepidinoside A,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O)C1O2992.6Semi standard non polar33892256
Semilepidinoside A,1TMS,isomer #2C[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=C[NH]3)C=C2)OC(CO)C(O)C1O2970.8Semi standard non polar33892256
Semilepidinoside A,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C1O2957.1Semi standard non polar33892256
Semilepidinoside A,1TMS,isomer #4C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C1O2963.7Semi standard non polar33892256
Semilepidinoside A,1TMS,isomer #5C[Si](C)(C)N1C=CN=C1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C13168.9Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C(O)C1O2952.7Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C1O3104.5Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O[Si](C)(C)C)C1O2940.4Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O)C1O[Si](C)(C)C2947.0Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C(O)C1O3124.6Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C1O2940.1Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #6C[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=C[NH]3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C2933.0Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #7C[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)OC(CO)C(O)C1O3106.0Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C1O[Si](C)(C)C2932.1Semi standard non polar33892256
Semilepidinoside A,2TMS,isomer #9C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C1O3099.2Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2938.3Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #10C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C3050.8Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2949.0Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O3077.3Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2946.1Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O3064.5Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C3062.5Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C2927.0Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O3055.9Semi standard non polar33892256
Semilepidinoside A,3TMS,isomer #9C[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C3053.8Semi standard non polar33892256
Semilepidinoside A,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2973.5Semi standard non polar33892256
Semilepidinoside A,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3064.3Semi standard non polar33892256
Semilepidinoside A,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3084.1Semi standard non polar33892256
Semilepidinoside A,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3063.7Semi standard non polar33892256
Semilepidinoside A,4TMS,isomer #5C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C3044.5Semi standard non polar33892256
Semilepidinoside A,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3103.5Semi standard non polar33892256
Semilepidinoside A,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2903.9Standard non polar33892256
Semilepidinoside A,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O)C1O3235.7Semi standard non polar33892256
Semilepidinoside A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=C[NH]3)C=C2)OC(CO)C(O)C1O3234.1Semi standard non polar33892256
Semilepidinoside A,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C1O3205.3Semi standard non polar33892256
Semilepidinoside A,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C1O3210.1Semi standard non polar33892256
Semilepidinoside A,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C13429.0Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3402.9Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O3618.8Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3370.7Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3373.6Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O3605.9Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O3380.6Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=C[NH]3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3379.1Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O3623.1Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C3372.2Semi standard non polar33892256
Semilepidinoside A,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C1O3605.9Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3552.5Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C3792.8Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3568.5Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3799.5Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3551.6Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3782.8Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3783.0Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3542.7Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O3803.6Semi standard non polar33892256
Semilepidinoside A,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C3809.4Semi standard non polar33892256
Semilepidinoside A,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=C[NH]3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3725.6Semi standard non polar33892256
Semilepidinoside A,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3961.7Semi standard non polar33892256
Semilepidinoside A,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4022.8Semi standard non polar33892256
Semilepidinoside A,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3952.4Semi standard non polar33892256
Semilepidinoside A,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC3=NC=CN3[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3956.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Semilepidinoside A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v4i-5934000000-7bbc11ea5390a3eb87f02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Semilepidinoside A GC-MS (4 TMS) - 70eV, Positivesplash10-0r6r-2411239000-7094d6af77bacd613ad32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Semilepidinoside A 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 - Semilepidinoside A 10V, Positive-QTOFsplash10-004r-0905000000-cf3e127d100e6ea6e5da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 20V, Positive-QTOFsplash10-004i-0900000000-b274f29d77b35c64ec6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 40V, Positive-QTOFsplash10-0a6u-2900000000-4533454aae956af6ab6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 10V, Negative-QTOFsplash10-0079-2819000000-c66c1a968ba0fe4b09422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 20V, Negative-QTOFsplash10-00di-1901000000-b203c15ca2026702b0882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 40V, Negative-QTOFsplash10-00ec-3900000000-f5e6294f177767fe32292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 10V, Positive-QTOFsplash10-002r-0908000000-6dc646b38968bbcc3a1c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 20V, Positive-QTOFsplash10-014i-0292000000-f04e30f757dd3d5450f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 40V, Positive-QTOFsplash10-0a4j-7920000000-62b4ffb176dbca2e3f352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 10V, Negative-QTOFsplash10-0079-1809000000-a209f3d8b8fa372930d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 20V, Negative-QTOFsplash10-05fr-7944000000-5d1517010c73141cea702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Semilepidinoside A 40V, Negative-QTOFsplash10-06di-4900000000-8091b45b040e6f2075362021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB011104
KNApSAcK IDC00028987
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751375
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .