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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:19:35 UTC
Update Date2022-03-07 02:53:46 UTC
HMDB IDHMDB0033581
Secondary Accession Numbers
  • HMDB33581
Metabolite Identification
Common NameMelilotoside
DescriptionMelilotoside, also known as trans-beta-D-glucosyl-2-hydroxycinnamic acid or beta-D-glucosyl-2-coumarate, 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. Melilotoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Melilotoside is found in herbs and spices. Melilotoside has been isolated from Melilotus alba (white melilot), Melilotus altissimus (tall yellow sweet clover), and other plants.
Structure
Data?1585324717
Synonyms
ValueSource
(2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]acrylic acidChEBI
beta-D-Glucosyl-2-coumarateChEBI
trans-beta-D-Glucosyl-2-hydroxycinnamateChEBI
(2E)-3-[2-(b-D-Glucopyranosyloxy)phenyl]acrylateGenerator
(2E)-3-[2-(b-D-Glucopyranosyloxy)phenyl]acrylic acidGenerator
(2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]acrylateGenerator
(2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]acrylateGenerator
(2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]acrylic acidGenerator
b-D-Glucosyl-2-coumarateGenerator
b-D-Glucosyl-2-coumaric acidGenerator
beta-D-Glucosyl-2-coumaric acidGenerator
Β-D-glucosyl-2-coumarateGenerator
Β-D-glucosyl-2-coumaric acidGenerator
trans-b-D-Glucosyl-2-hydroxycinnamateGenerator
trans-b-D-Glucosyl-2-hydroxycinnamic acidGenerator
trans-beta-D-Glucosyl-2-hydroxycinnamic acidGenerator
trans-Β-D-glucosyl-2-hydroxycinnamateGenerator
trans-Β-D-glucosyl-2-hydroxycinnamic acidGenerator
(2E)-3-[2-(beta-D-Glucopyranosyloxy)phenyl]-2-propenoic acidHMDB
(2E)-3-[2-(Β-D-glucopyranosyloxy)phenyl]-2-propenoic acidHMDB
2'-(beta-D-Glucopyranosyloxy)cinnamic acidHMDB
2'-(Β-D-glucopyranosyloxy)cinnamic acidHMDB
2’-(β-D-glucopyranosyloxy)cinnamic acidHMDB
3-[2-(beta-D-Glucopyranosyloxy)phenyl]-2-propenoic acidHMDB
3-[2-(Β-D-glucopyranosyloxy)phenyl]-2-propenoic acidHMDB
Coumarin glucosideHMDB
O-(Glucosyloxy)cinnamic acidHMDB
O-Coumaroyl beta-D-glucopyranosideHMDB
O-Coumaroyl β-D-glucopyranosideHMDB
trans-MelilotosideHMDB
trans-O-Coumarate 2-glucosideHMDB
trans-O-Coumaric acid 2-glucosideHMDB
trans-O-Hydroxycinnamic acid glucosideHMDB
Coumarinate glucosideHMDB
Coumarinic acid glucosideHMDB
trans-Coumarinic acid-beta-D-glucosideHMDB
trans-Coumarinic acid-β-D-glucosideHMDB
MelilotosideHMDB
Chemical FormulaC15H18O8
Average Molecular Weight326.301
Monoisotopic Molecular Weight326.10016754
IUPAC Name(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
Traditional Nameβ-D-glucosyl-2-coumarate
CAS Registry Number618-67-7
SMILES
OC[C@H]1O[C@@H](OC2=C(\C=C\C(O)=O)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
InChI KeyGVRIYIMNJGULCZ-ZMKUSUEASA-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
  • Cinnamic acid
  • Cinnamic acid or derivatives
  • Coumaric acid
  • Coumaric acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Styrene
  • Phenol ether
  • Phenoxy compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.6 g/LALOGPS
logP-0.7ALOGPS
logP-0.44ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.19 m³·mol⁻¹ChemAxon
Polarizability31.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+169.04630932474
DeepCCS[M-H]-166.65130932474
DeepCCS[M-2H]-200.40230932474
DeepCCS[M+Na]+175.33130932474
AllCCS[M+H]+175.732859911
AllCCS[M+H-H2O]+172.632859911
AllCCS[M+NH4]+178.632859911
AllCCS[M+Na]+179.432859911
AllCCS[M-H]-172.332859911
AllCCS[M+Na-2H]-172.332859911
AllCCS[M+HCOO]-172.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MelilotosideOC[C@H]1O[C@@H](OC2=C(\C=C\C(O)=O)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O4771.8Standard polar33892256
MelilotosideOC[C@H]1O[C@@H](OC2=C(\C=C\C(O)=O)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O3017.0Standard non polar33892256
MelilotosideOC[C@H]1O[C@@H](OC2=C(\C=C\C(O)=O)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O2921.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melilotoside,1TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O2891.0Semi standard non polar33892256
Melilotoside,1TMS,isomer #2C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2908.5Semi standard non polar33892256
Melilotoside,1TMS,isomer #3C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O2878.9Semi standard non polar33892256
Melilotoside,1TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O2875.2Semi standard non polar33892256
Melilotoside,1TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@H]1O2882.5Semi standard non polar33892256
Melilotoside,2TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O2842.2Semi standard non polar33892256
Melilotoside,2TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C2834.1Semi standard non polar33892256
Melilotoside,2TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2828.6Semi standard non polar33892256
Melilotoside,2TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2839.9Semi standard non polar33892256
Melilotoside,2TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2843.6Semi standard non polar33892256
Melilotoside,2TMS,isomer #5C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2855.0Semi standard non polar33892256
Melilotoside,2TMS,isomer #6C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2852.3Semi standard non polar33892256
Melilotoside,2TMS,isomer #7C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2864.4Semi standard non polar33892256
Melilotoside,2TMS,isomer #8C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@@H]1CO2847.0Semi standard non polar33892256
Melilotoside,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O2834.9Semi standard non polar33892256
Melilotoside,3TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O2804.0Semi standard non polar33892256
Melilotoside,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C2830.3Semi standard non polar33892256
Melilotoside,3TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O2814.4Semi standard non polar33892256
Melilotoside,3TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C2809.1Semi standard non polar33892256
Melilotoside,3TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2823.5Semi standard non polar33892256
Melilotoside,3TMS,isomer #5C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2848.5Semi standard non polar33892256
Melilotoside,3TMS,isomer #6C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2830.7Semi standard non polar33892256
Melilotoside,3TMS,isomer #7C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2810.8Semi standard non polar33892256
Melilotoside,3TMS,isomer #8C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2825.2Semi standard non polar33892256
Melilotoside,3TMS,isomer #9C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2810.6Semi standard non polar33892256
Melilotoside,4TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O2804.7Semi standard non polar33892256
Melilotoside,4TMS,isomer #2C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C2836.8Semi standard non polar33892256
Melilotoside,4TMS,isomer #3C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2819.1Semi standard non polar33892256
Melilotoside,4TMS,isomer #4C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2867.3Semi standard non polar33892256
Melilotoside,4TMS,isomer #5C[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2809.5Semi standard non polar33892256
Melilotoside,5TMS,isomer #1C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C2838.6Semi standard non polar33892256
Melilotoside,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O3143.8Semi standard non polar33892256
Melilotoside,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3158.1Semi standard non polar33892256
Melilotoside,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O3144.0Semi standard non polar33892256
Melilotoside,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O3144.4Semi standard non polar33892256
Melilotoside,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@H]1O3147.3Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O3351.3Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3324.6Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3316.7Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3330.1Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3325.0Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3362.5Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3369.7Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3377.8Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@@H]1CO3332.1Semi standard non polar33892256
Melilotoside,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O3325.0Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O3550.6Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC=C2/C=C/C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C3485.8Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3539.4Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3540.5Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3480.2Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3526.1Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3489.2Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3528.2Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3551.5Semi standard non polar33892256
Melilotoside,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3535.0Semi standard non polar33892256
Melilotoside,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[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]1O3682.1Semi standard non polar33892256
Melilotoside,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C3716.3Semi standard non polar33892256
Melilotoside,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3685.2Semi standard non polar33892256
Melilotoside,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3702.4Semi standard non polar33892256
Melilotoside,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3665.5Semi standard non polar33892256
Melilotoside,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC=CC=C2/C=C/C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C3878.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Melilotoside 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 - Melilotoside 10V, Negative-QTOFsplash10-07f0-0598000000-7c06dab5e1ee09a3e2692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside 20V, Negative-QTOFsplash10-0j4i-1931000000-be23d1fceb38e06a6c842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside 40V, Negative-QTOFsplash10-014i-3900000000-c4aef0c58740bba64b212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside 10V, Positive-QTOFsplash10-00mk-0904000000-3dd34e382ba43fc1764f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside 20V, Positive-QTOFsplash10-0arr-0596000000-829180a1d0df8715f61c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melilotoside 40V, Positive-QTOFsplash10-014i-2900000000-e9a87fed398fa7e220c12021-09-22Wishart 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 IDFDB011656
KNApSAcK IDNot Available
Chemspider ID4444329
KEGG Compound IDC05158
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280759
PDB IDNot Available
ChEBI ID17531
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.. .