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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-04-03 14:10:31 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0013682
Secondary Accession Numbers
  • HMDB0036585
  • HMDB13682
  • HMDB36585
Metabolite Identification
Common NameConiferin
DescriptionConiferin (CAS: 531-29-3), also known as abietin or coniferoside, 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. Coniferin is an extremely weak basic (essentially neutral) compound (based on its pKa). Coniferin is a monosaccharide derivative consisting of coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Coniferin is found in asparagus and has been isolated from Scorzonera hispanica (black salsify).
Structure
Data?1601261709
Synonyms
ValueSource
4-O-(beta-D-Glucosyl)-trans-coniferolChEBI
Coniferyl alcohol beta-D-glucosideChEBI
4-O-(b-D-Glucosyl)-trans-coniferolGenerator
4-O-(Β-D-glucosyl)-trans-coniferolGenerator
Coniferyl alcohol b-D-glucosideGenerator
Coniferyl alcohol β-D-glucosideGenerator
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranosideHMDB
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-delta-glucopyranosideHMDB
AbietinHMDB
ConiferosideHMDB
Coniferyl alcohol beta-delta-glucosideHMDB
Coniferyl alcohol-4-O-beta-D-glucopyranosideHMDB
(e)-ConiferinHMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenolHMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-2E-propenolHMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenolHMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-2E-propenolHMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl beta-glucopyranosideHMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranosideHMDB
4-Hydroxy-3-methoxy-1-(gamma-hydroxypropenyl)benzene-4-D-glucosideHMDB
4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucosideHMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl beta-D-glucopyranosideHMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl β-D-glucopyranosideHMDB
Coniferyl alcohol 4-O-glucosideHMDB
Coniferyl alcohol beta-glucosideHMDB
Coniferyl alcohol β-glucosideHMDB
LaricinHMDB
trans-ConiferinHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-beta-D-glucopyranosideHMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-β-D-glucopyranosideHMDB
ConiferosidHMDB
ConiferinHMDB
Chemical FormulaC16H22O8
Average Molecular Weight342.3411
Monoisotopic Molecular Weight342.13146768
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol
Traditional Nameconiferin
CAS Registry Number124151-33-3
SMILES
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1
InChI Identifier
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
InChI KeySFLMUHDGSQZDOW-FAOXUISGSA-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
  • Cinnamyl alcohol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Ether
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point186 °CNot Available
Boiling Point625.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility57970 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.510 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.74 g/LALOGPS
logP-0.36ALOGPS
logP-0.91ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.78 m³·mol⁻¹ChemAxon
Polarizability34.61 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
DarkChem[M+H]+180.89831661259
DarkChem[M-H]-180.18431661259
DeepCCS[M+H]+183.77830932474
DeepCCS[M-H]-181.38330932474
DeepCCS[M-2H]-214.36530932474
DeepCCS[M+Na]+189.69130932474
AllCCS[M+H]+181.632859911
AllCCS[M+H-H2O]+178.732859911
AllCCS[M+NH4]+184.332859911
AllCCS[M+Na]+185.132859911
AllCCS[M-H]-178.232859911
AllCCS[M+Na-2H]-178.532859911
AllCCS[M+HCOO]-178.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ConiferinCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C13778.3Standard polar33892256
ConiferinCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C13172.4Standard non polar33892256
ConiferinCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C13074.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Coniferin,1TMS,isomer #1COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2974.7Semi standard non polar33892256
Coniferin,1TMS,isomer #2COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2943.1Semi standard non polar33892256
Coniferin,1TMS,isomer #3COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2937.9Semi standard non polar33892256
Coniferin,1TMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2952.1Semi standard non polar33892256
Coniferin,1TMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3005.1Semi standard non polar33892256
Coniferin,2TMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O2926.8Semi standard non polar33892256
Coniferin,2TMS,isomer #10COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2960.7Semi standard non polar33892256
Coniferin,2TMS,isomer #2COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2945.9Semi standard non polar33892256
Coniferin,2TMS,isomer #3COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2942.7Semi standard non polar33892256
Coniferin,2TMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2928.4Semi standard non polar33892256
Coniferin,2TMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2948.2Semi standard non polar33892256
Coniferin,2TMS,isomer #6COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2914.8Semi standard non polar33892256
Coniferin,2TMS,isomer #7COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2917.4Semi standard non polar33892256
Coniferin,2TMS,isomer #8COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2949.6Semi standard non polar33892256
Coniferin,2TMS,isomer #9COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2914.2Semi standard non polar33892256
Coniferin,3TMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O2906.5Semi standard non polar33892256
Coniferin,3TMS,isomer #10COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2912.7Semi standard non polar33892256
Coniferin,3TMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O2921.2Semi standard non polar33892256
Coniferin,3TMS,isomer #3COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C2906.3Semi standard non polar33892256
Coniferin,3TMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2918.1Semi standard non polar33892256
Coniferin,3TMS,isomer #5COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2936.0Semi standard non polar33892256
Coniferin,3TMS,isomer #6COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2909.8Semi standard non polar33892256
Coniferin,3TMS,isomer #7COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2912.0Semi standard non polar33892256
Coniferin,3TMS,isomer #8COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2921.6Semi standard non polar33892256
Coniferin,3TMS,isomer #9COC1=CC(/C=C/CO)=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)C2894.8Semi standard non polar33892256
Coniferin,4TMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O2917.2Semi standard non polar33892256
Coniferin,4TMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C2937.1Semi standard non polar33892256
Coniferin,4TMS,isomer #3COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2909.1Semi standard non polar33892256
Coniferin,4TMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2933.8Semi standard non polar33892256
Coniferin,4TMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C)=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)C2920.3Semi standard non polar33892256
Coniferin,5TMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C2962.5Semi standard non polar33892256
Coniferin,1TBDMS,isomer #1COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3229.2Semi standard non polar33892256
Coniferin,1TBDMS,isomer #2COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3211.7Semi standard non polar33892256
Coniferin,1TBDMS,isomer #3COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3201.2Semi standard non polar33892256
Coniferin,1TBDMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3215.7Semi standard non polar33892256
Coniferin,1TBDMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O3239.0Semi standard non polar33892256
Coniferin,2TBDMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O3453.2Semi standard non polar33892256
Coniferin,2TBDMS,isomer #10COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3480.7Semi standard non polar33892256
Coniferin,2TBDMS,isomer #2COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3459.6Semi standard non polar33892256
Coniferin,2TBDMS,isomer #3COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3458.0Semi standard non polar33892256
Coniferin,2TBDMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3450.4Semi standard non polar33892256
Coniferin,2TBDMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3464.2Semi standard non polar33892256
Coniferin,2TBDMS,isomer #6COC1=CC(/C=C/CO)=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]1O3443.8Semi standard non polar33892256
Coniferin,2TBDMS,isomer #7COC1=CC(/C=C/CO)=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)C3444.1Semi standard non polar33892256
Coniferin,2TBDMS,isomer #8COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3463.4Semi standard non polar33892256
Coniferin,2TBDMS,isomer #9COC1=CC(/C=C/CO)=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)C3442.7Semi standard non polar33892256
Coniferin,3TBDMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O3661.9Semi standard non polar33892256
Coniferin,3TBDMS,isomer #10COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=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)C3670.1Semi standard non polar33892256
Coniferin,3TBDMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3665.6Semi standard non polar33892256
Coniferin,3TBDMS,isomer #3COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3669.2Semi standard non polar33892256
Coniferin,3TBDMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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]1O3651.4Semi standard non polar33892256
Coniferin,3TBDMS,isomer #5COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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)C3673.5Semi standard non polar33892256
Coniferin,3TBDMS,isomer #6COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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)C3637.5Semi standard non polar33892256
Coniferin,3TBDMS,isomer #7COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=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]1O3664.6Semi standard non polar33892256
Coniferin,3TBDMS,isomer #8COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=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)C3677.6Semi standard non polar33892256
Coniferin,3TBDMS,isomer #9COC1=CC(/C=C/CO)=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)C3631.0Semi standard non polar33892256
Coniferin,4TBDMS,isomer #1COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[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]1O3829.9Semi standard non polar33892256
Coniferin,4TBDMS,isomer #2COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[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)C3858.9Semi standard non polar33892256
Coniferin,4TBDMS,isomer #3COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[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)C3826.1Semi standard non polar33892256
Coniferin,4TBDMS,isomer #4COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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)C3839.9Semi standard non polar33892256
Coniferin,4TBDMS,isomer #5COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=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)C3821.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Coniferin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0759-9556000000-d50730990c533e558e822017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferin GC-MS (4 TMS) - 70eV, Positivesplash10-014i-2131039000-cd8f01087972e82351ed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coniferin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Coniferin NA , positive-QTOFsplash10-014i-0009000000-65a612073ce47017ce112020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 10V, Positive-QTOFsplash10-03gl-0907000000-0d21f83e25774ba0717e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 20V, Positive-QTOFsplash10-03e9-0901000000-2a7d23914a39f07704052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 40V, Positive-QTOFsplash10-03ei-2900000000-05b53e9f75d7579a04b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 10V, Negative-QTOFsplash10-002f-0709000000-f36f1c9d16f3e389f3e62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 20V, Negative-QTOFsplash10-03fr-0902000000-32a6d5855356df41635a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 40V, Negative-QTOFsplash10-03fs-2900000000-69153800d95873c332282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 10V, Negative-QTOFsplash10-03dj-0943000000-a485932aa39f39c0ae692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 20V, Negative-QTOFsplash10-08i0-4932000000-c748bb7e8d1848b4f2c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 40V, Negative-QTOFsplash10-000j-2902000000-7422d619262b29c3e0f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 10V, Positive-QTOFsplash10-002e-0429000000-a9e8c4c6fd1a9702c50a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 20V, Positive-QTOFsplash10-00kb-0911000000-3d8ce1e2b4fc8441ffd52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coniferin 40V, Positive-QTOFsplash10-03el-2910000000-554d1e09d40aac758ead2021-09-25Wishart 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 IDFDB015497
KNApSAcK IDC00056707
Chemspider ID4444067
KEGG Compound IDC00761
BioCyc IDCPD-1777
BiGG IDNot Available
Wikipedia LinkConiferin
METLIN IDNot Available
PubChem Compound5280372
PDB IDNot Available
ChEBI ID16220
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1064371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available