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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:03:02 UTC
Update Date2022-03-07 02:55:53 UTC
HMDB IDHMDB0038714
Secondary Accession Numbers
  • HMDB38714
Metabolite Identification
Common NameKelampayoside A
DescriptionKelampayoside 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. Based on a literature review very few articles have been published on Kelampayoside A.
Structure
Data?1563863245
Synonyms
ValueSource
Kelampayoside aMeSH
3,4,5-Trimethoxyphenyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosidePhytoBank
3,4,5-Trimethoxyphenyl 6-O-D-apio-β-D-furanosyl-β-D-glucopyranosidePhytoBank
3,4,5-Trimethoxyphenol 1-O-beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosidePhytoBank
3,4,5-Trimethoxyphenol 1-O-β-D-apiofuranosyl-(1→6)-β-D-glucopyranosidePhytoBank
3,4,5-Trimethoxyphenol 1-O-beta-D-apiofuranosyl-(1→6)-beta-D-glucopyranosidePhytoBank
Chemical FormulaC20H30O13
Average Molecular Weight478.447
Monoisotopic Molecular Weight478.168641026
IUPAC Name(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
CAS Registry Number87562-76-3
SMILES
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
InChI KeyCKGKQISENBKOCA-FHXQZXMCSA-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
  • Disaccharide
  • O-glycosyl compound
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point132 - 134 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility137000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP-0.99ALOGPS
logP-2.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area185.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.24 m³·mol⁻¹ChemAxon
Polarizability46.61 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
DeepCCS[M+H]+200.22430932474
DeepCCS[M-H]-198.39930932474
DeepCCS[M-2H]-231.64230932474
DeepCCS[M+Na]+205.8330932474
AllCCS[M+H]+208.332859911
AllCCS[M+H-H2O]+206.432859911
AllCCS[M+NH4]+210.132859911
AllCCS[M+Na]+210.632859911
AllCCS[M-H]-205.132859911
AllCCS[M+Na-2H]-206.332859911
AllCCS[M+HCOO]-207.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Kelampayoside ACOC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3958.2Standard polar33892256
Kelampayoside ACOC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3801.9Standard non polar33892256
Kelampayoside ACOC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3716.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Kelampayoside A,1TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3613.9Semi standard non polar33892256
Kelampayoside A,1TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3577.6Semi standard non polar33892256
Kelampayoside A,1TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3604.8Semi standard non polar33892256
Kelampayoside A,1TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3578.9Semi standard non polar33892256
Kelampayoside A,1TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3549.1Semi standard non polar33892256
Kelampayoside A,1TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3559.6Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3528.7Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3532.1Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #11COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3504.5Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #12COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3521.1Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #13COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3497.4Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #14COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3503.0Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #15COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3490.0Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3556.2Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3548.2Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3528.3Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3533.6Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3510.5Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3502.9Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3486.1Semi standard non polar33892256
Kelampayoside A,2TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3496.5Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3496.8Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3475.5Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #11COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3448.6Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #12COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3428.6Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #13COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3453.1Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #14COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3435.4Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #15COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3452.5Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #16COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3436.6Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #17COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3437.2Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #18COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3450.2Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #19COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3437.5Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3483.8Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #20COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3464.6Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3460.1Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3478.9Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3496.0Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3474.0Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3493.8Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3480.0Semi standard non polar33892256
Kelampayoside A,3TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3494.9Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3449.2Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3471.8Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #11COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3385.4Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #12COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3400.6Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #13COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3388.8Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #14COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3419.1Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #15COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3409.0Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3427.0Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3451.5Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3426.4Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3441.9Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3426.0Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3443.1Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3460.2Semi standard non polar33892256
Kelampayoside A,4TMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3442.5Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1OC3412.8Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3420.5Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3414.4Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3408.1Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3428.8Semi standard non polar33892256
Kelampayoside A,5TMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C)[C@H]3O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1OC3370.8Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3843.7Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3805.3Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3819.2Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3797.1Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC3776.9Semi standard non polar33892256
Kelampayoside A,1TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3785.4Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC4004.4Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3972.6Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #11COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC3951.9Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #12COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3966.6Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #13COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC3937.5Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #14COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3933.3Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #15COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3932.2Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC4020.5Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC4003.5Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC3993.0Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4002.0Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC3979.7Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC3949.2Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC3939.8Semi standard non polar33892256
Kelampayoside A,2TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3953.4Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #1COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC4177.4Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #10COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4142.1Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #11COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC4126.2Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #12COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC4108.1Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #13COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4129.7Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #14COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC4100.5Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #15COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4108.7Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #16COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4101.5Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #17COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[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]2O)=CC(OC)=C1OC4106.8Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #18COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4115.5Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #19COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4098.1Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #2COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC4157.8Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #20COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4090.7Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #3COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC4144.9Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #4COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4160.0Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #5COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1OC4169.0Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #6COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC4150.2Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #7COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4161.8Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #8COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1OC4142.9Semi standard non polar33892256
Kelampayoside A,3TBDMS,isomer #9COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@](CO)(O[Si](C)(C)C(C)(C)C)[C@H]3O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4149.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kelampayoside A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kelampayoside A GC-MS (TBDMS_3_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kelampayoside A GC-MS ("Kelampayoside A,3TBDMS,#19" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 10V, Positive-QTOFsplash10-002r-0902500000-91dcb6e561321bab0bf62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 20V, Positive-QTOFsplash10-00kr-0900000000-6edfa3f959de4d1b77df2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 40V, Positive-QTOFsplash10-00kr-1900000000-e75a581bc3aee93a7ee42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 10V, Negative-QTOFsplash10-0032-0711900000-1fa22bd7bd45bc9d2a3a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 20V, Negative-QTOFsplash10-00lr-0901300000-795d65b245c7fb74173b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 40V, Negative-QTOFsplash10-00m1-2900000000-62120543364676da25ef2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 10V, Negative-QTOFsplash10-004i-0102900000-4b056d3e18bcc689d16e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 20V, Negative-QTOFsplash10-01x0-3904100000-cbb63f2209b8770cc92f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 40V, Negative-QTOFsplash10-0ldi-3900100000-b12d6f67f874e80149872021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 10V, Positive-QTOFsplash10-002r-0902400000-cbed6d556251bae733852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 20V, Positive-QTOFsplash10-000i-0900000000-c893774d490b9d2a8a022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kelampayoside A 40V, Positive-QTOFsplash10-000b-1900000000-acac8d53ff1635c13f282021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDNot Available
KNApSAcK IDC00030605
Chemspider ID8728028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10552637
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1870731
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.. .