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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:51:26 UTC
Update Date2022-03-07 02:56:33 UTC
HMDB IDHMDB0040324
Secondary Accession Numbers
  • HMDB40324
Metabolite Identification
Common Name(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan
Description(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan.
Structure
Data?1547236732
SynonymsNot Available
Chemical FormulaC19H24O7
Average Molecular Weight364.3897
Monoisotopic Molecular Weight364.152203122
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
Traditional Name1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CAS Registry Number62137-27-3
SMILES
COC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1
InChI Identifier
InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3
InChI KeyKMYQEVOSRSCASE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Norlignan skeleton
  • Neolignan skeleton
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Aromatic alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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 Solubility0.092 g/LALOGPS
logP1.41ALOGPS
logP1.48ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity95.66 m³·mol⁻¹ChemAxon
Polarizability38.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+185.29531661259
DarkChem[M-H]-186.08431661259
DeepCCS[M+H]+192.35430932474
DeepCCS[M-H]-189.99630932474
DeepCCS[M-2H]-224.20630932474
DeepCCS[M+Na]+199.43330932474
AllCCS[M+H]+186.732859911
AllCCS[M+H-H2O]+184.032859911
AllCCS[M+NH4]+189.332859911
AllCCS[M+Na]+190.032859911
AllCCS[M-H]-185.332859911
AllCCS[M+Na-2H]-185.732859911
AllCCS[M+HCOO]-186.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignanCOC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C14653.1Standard polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignanCOC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C13389.3Standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignanCOC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C13224.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TMS,isomer #1COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C3242.6Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TMS,isomer #2COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O3180.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TMS,isomer #3COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O3233.9Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TMS,isomer #4COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O3222.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TMS,isomer #5COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O3222.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #1COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C3100.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #10COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O3091.7Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #2COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C3143.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #3COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C3122.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #4COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3144.7Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #5COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O3072.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #6COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O3054.7Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #7COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O3087.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #8COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O3096.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TMS,isomer #9COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O3126.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #1COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C3023.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #10COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O3010.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #2COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C2992.6Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #3COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3062.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #4COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C3028.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #5COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3073.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #6COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3034.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #7COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O2973.3Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #8COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O3016.3Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TMS,isomer #9COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O2990.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TMS,isomer #1COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C2976.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TMS,isomer #2COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3017.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TMS,isomer #3COC1=CC(C(O[Si](C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2992.6Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TMS,isomer #4COC1=CC(C(O)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3012.7Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TMS,isomer #5COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O2972.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,5TMS,isomer #1COC1=CC(C(O[Si](C)(C)C)C(CO[Si](C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C3001.3Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TBDMS,isomer #1COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3505.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TBDMS,isomer #2COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O3464.3Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TBDMS,isomer #3COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O3504.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TBDMS,isomer #4COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3482.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,1TBDMS,isomer #5COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O3497.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #1COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3613.6Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #10COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3635.3Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #2COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3651.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #3COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3666.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #4COC1=CC(C(O)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3648.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #5COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O3613.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #6COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O3609.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #7COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3609.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #8COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O3636.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,2TBDMS,isomer #9COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3631.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #1COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3748.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #10COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3766.0Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #2COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3755.2Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #3COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3757.9Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #4COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3788.8Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #5COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3778.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #6COC1=CC(C(O)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3798.4Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #7COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O3752.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #8COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3753.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,3TBDMS,isomer #9COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3746.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TBDMS,isomer #1COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C3898.5Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TBDMS,isomer #2COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3913.9Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TBDMS,isomer #3COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3913.1Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TBDMS,isomer #4COC1=CC(C(O)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3930.9Semi standard non polar33892256
(7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan,4TBDMS,isomer #5COC1=CC(C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)OC2=CC=C(CCCO[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O3904.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fl0-1902000000-5221e2e8a7dd8247c61f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan GC-MS (4 TMS) - 70eV, Positivesplash10-000i-3580039000-2b6c5290457dafc7dbca2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 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 - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 10V, Positive-QTOFsplash10-00kb-0309000000-6459a69e8d531f190c692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 20V, Positive-QTOFsplash10-0gdj-1906000000-9eb67d2798514d7a36ec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 40V, Positive-QTOFsplash10-0v4j-1900000000-3707ddd204b1115c297f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 10V, Negative-QTOFsplash10-03di-0209000000-1a70af763ba3fcdc884f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 20V, Negative-QTOFsplash10-014j-0912000000-0369a812d1c812056c282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 40V, Negative-QTOFsplash10-00kk-1900000000-15c2f3d2e40774cb333e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 10V, Negative-QTOFsplash10-03di-0439000000-175fd24b7b3f8f159c562021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 20V, Negative-QTOFsplash10-0l70-1902000000-99b937bbebcbb40daedd2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 40V, Negative-QTOFsplash10-000b-0900000000-9d965e118a85cba01da02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 10V, Positive-QTOFsplash10-014j-0906000000-5ac93c140e690aa35f082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 20V, Positive-QTOFsplash10-002r-0901000000-a89fdd26eee91f816e4a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 40V, Positive-QTOFsplash10-0a4i-0900000000-2e37a535407f2f82201c2021-09-25Wishart 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 IDFDB020047
KNApSAcK IDNot Available
Chemspider ID163338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound187917
PDB IDNot Available
ChEBI ID173273
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.. .