Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:41:17 UTC
Update Date2022-03-07 02:53:54 UTC
HMDB IDHMDB0033913
Secondary Accession Numbers
  • HMDB33913
Metabolite Identification
Common NameCassiaside
DescriptionCassiaside belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Cassiaside has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make cassiaside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiaside.
Structure
Thumb
Synonyms
ValueSource
Cassiaside aHMDB
Chemical FormulaC20H20O9
Average Molecular Weight404.3674
Monoisotopic Molecular Weight404.110732238
IUPAC Name5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one
Traditional Name5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzo[g]chromen-4-one
CAS Registry Number123914-49-8
SMILES
CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O
InChI Identifier
InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3
InChI KeySBVZTBIAKFTNIJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNaphthopyranones
Direct ParentNaphthopyranone glycosides
Alternative Parents
Substituents
  • Naphthopyranone glycoside
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • 1-naphthol
  • O-glycosyl compound
  • Benzopyran
  • Naphthalene
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Monosaccharide
  • Benzenoid
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point256 - 257 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility892.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.67 g/LALOGPS
logP0.2ALOGPS
logP0.64ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.66 m³·mol⁻¹ChemAxon
Polarizability39.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+190.18630932474
DeepCCS[M-H]-187.82830932474
DeepCCS[M-2H]-221.92630932474
DeepCCS[M+Na]+197.15430932474
AllCCS[M+H]+194.532859911
AllCCS[M+H-H2O]+191.832859911
AllCCS[M+NH4]+197.032859911
AllCCS[M+Na]+197.732859911
AllCCS[M-H]-192.832859911
AllCCS[M+Na-2H]-192.932859911
AllCCS[M+HCOO]-193.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CassiasideCC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O4465.0Standard polar33892256
CassiasideCC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O3667.5Standard non polar33892256
CassiasideCC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O3913.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cassiaside,1TMS,isomer #1CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O13787.4Semi standard non polar33892256
Cassiaside,1TMS,isomer #2CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O13741.3Semi standard non polar33892256
Cassiaside,1TMS,isomer #3CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13737.4Semi standard non polar33892256
Cassiaside,1TMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13755.6Semi standard non polar33892256
Cassiaside,1TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C=C2O13840.3Semi standard non polar33892256
Cassiaside,2TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O13677.5Semi standard non polar33892256
Cassiaside,2TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13658.8Semi standard non polar33892256
Cassiaside,2TMS,isomer #2CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O13647.6Semi standard non polar33892256
Cassiaside,2TMS,isomer #3CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13636.2Semi standard non polar33892256
Cassiaside,2TMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13654.1Semi standard non polar33892256
Cassiaside,2TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O13674.3Semi standard non polar33892256
Cassiaside,2TMS,isomer #6CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13617.5Semi standard non polar33892256
Cassiaside,2TMS,isomer #7CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13623.6Semi standard non polar33892256
Cassiaside,2TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13668.9Semi standard non polar33892256
Cassiaside,2TMS,isomer #9CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13639.0Semi standard non polar33892256
Cassiaside,3TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=CC=C3C=C2O13565.8Semi standard non polar33892256
Cassiaside,3TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13561.5Semi standard non polar33892256
Cassiaside,3TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13580.7Semi standard non polar33892256
Cassiaside,3TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13565.4Semi standard non polar33892256
Cassiaside,3TMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13571.6Semi standard non polar33892256
Cassiaside,3TMS,isomer #5CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13603.6Semi standard non polar33892256
Cassiaside,3TMS,isomer #6CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13580.2Semi standard non polar33892256
Cassiaside,3TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13563.9Semi standard non polar33892256
Cassiaside,3TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13566.2Semi standard non polar33892256
Cassiaside,3TMS,isomer #9CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13579.6Semi standard non polar33892256
Cassiaside,4TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=CC=C3C=C2O13546.3Semi standard non polar33892256
Cassiaside,4TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=CC=C3C=C2O13577.4Semi standard non polar33892256
Cassiaside,4TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13545.9Semi standard non polar33892256
Cassiaside,4TMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13589.3Semi standard non polar33892256
Cassiaside,4TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13535.7Semi standard non polar33892256
Cassiaside,5TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=CC=C3C=C2O13571.6Semi standard non polar33892256
Cassiaside,1TBDMS,isomer #1CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O14016.4Semi standard non polar33892256
Cassiaside,1TBDMS,isomer #2CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O14018.7Semi standard non polar33892256
Cassiaside,1TBDMS,isomer #3CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14020.5Semi standard non polar33892256
Cassiaside,1TBDMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14025.6Semi standard non polar33892256
Cassiaside,1TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O)C=CC=C3C=C2O14046.1Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=CC=C3C=C2O14159.7Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14183.1Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #2CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O14128.3Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #3CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14149.1Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14132.1Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O14198.1Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #6CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14132.7Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #7CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14136.5Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14195.0Semi standard non polar33892256
Cassiaside,2TBDMS,isomer #9CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14153.5Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=CC=C3C=C2O14300.7Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14338.2Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14327.1Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14290.9Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14303.5Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #5CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14288.8Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #6CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14304.0Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14330.2Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14331.8Semi standard non polar33892256
Cassiaside,3TBDMS,isomer #9CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14307.8Semi standard non polar33892256
Cassiaside,4TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=CC=C3C=C2O14459.6Semi standard non polar33892256
Cassiaside,4TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14490.8Semi standard non polar33892256
Cassiaside,4TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14442.9Semi standard non polar33892256
Cassiaside,4TBDMS,isomer #4CC1=CC(=O)C2=C(O)C3=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14462.5Semi standard non polar33892256
Cassiaside,4TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C3=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=CC=C3C=C2O14451.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-9227000000-f3b8ce8fd49bb13c967f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (4 TMS) - 70eV, Positivesplash10-004i-1143019000-1cfe8019a862b4abdf622017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_4_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (TBDMS_4_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiaside GC-MS ("Cassiaside,3TBDMS,#10" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 10V, Positive-QTOFsplash10-052f-0194400000-df822ab1900ed00f973e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 20V, Positive-QTOFsplash10-0006-0090000000-375696ffa74d0d63beff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 40V, Positive-QTOFsplash10-004l-2290000000-abfb8b57e4925754296a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 10V, Negative-QTOFsplash10-0udl-1173900000-47884d36318ec5baec7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 20V, Negative-QTOFsplash10-0006-1191000000-f29cc9c7ec8af29a9d9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 40V, Negative-QTOFsplash10-052f-4590000000-cf9523f4f241820e424c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 10V, Positive-QTOFsplash10-0006-0090000000-85ed7e68e0839986e2a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 20V, Positive-QTOFsplash10-0006-0090000000-5966a0b5a15db6dde5632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 40V, Positive-QTOFsplash10-0006-4190000000-1c909bbeba2297bdf0222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 10V, Negative-QTOFsplash10-0f6x-0090400000-e9c85a5e9f29eaf22baa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 20V, Negative-QTOFsplash10-0006-1091000000-9c82fcb930b619553ea72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiaside 40V, Negative-QTOFsplash10-0006-6190000000-f210c6fd7f5ee52b64932021-09-22Wishart 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 IDFDB012111
KNApSAcK IDC00054730
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78178402
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1839221
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.. .