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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:16:39 UTC
Update Date2022-03-07 02:55:59 UTC
HMDB IDHMDB0038929
Secondary Accession Numbers
  • HMDB38929
Metabolite Identification
Common NameRamontoside
DescriptionRamontoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Ramontoside has been detected, but not quantified in, fruits and herbs and spices. This could make ramontoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ramontoside.
Structure
Data?1563863282
Synonyms
ValueSource
Diphyllin-4-O-glucopyranosyl(1-4)-2,3-di-O-methylxylopyranosideHMDB
RamontosideMeSH
Chemical FormulaC34H38O16
Average Molecular Weight702.6559
Monoisotopic Molecular Weight702.215985168
IUPAC Name9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one
Traditional Name9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one
CAS Registry Number133882-75-4
SMILES
COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3
InChI KeyDDUSFSKGAHCYFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassLignan glycosides
Sub ClassNot Available
Direct ParentLignan glycosides
Alternative Parents
Substituents
  • Lignan glycoside
  • Lignan lactone
  • Arylnaphthalene lignan skeleton
  • Phenolic glycoside
  • Naphthofuran
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Naphthalene
  • Phthalide
  • Isobenzofuranone
  • Isocoumaran
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Oxane
  • Benzenoid
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Ether
  • Organoheterocyclic compound
  • Dialkyl ether
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point140 - 142 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility42.66 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP1.41ALOGPS
logP1.05ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area199.52 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity167 m³·mol⁻¹ChemAxon
Polarizability70.63 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+260.13331661259
DarkChem[M-H]-246.55231661259
DeepCCS[M-2H]-295.63130932474
DeepCCS[M+Na]+269.8230932474
AllCCS[M+H]+250.232859911
AllCCS[M+H-H2O]+249.632859911
AllCCS[M+NH4]+250.732859911
AllCCS[M+Na]+250.932859911
AllCCS[M-H]-241.532859911
AllCCS[M+Na-2H]-244.732859911
AllCCS[M+HCOO]-248.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RamontosideCOC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O5834.5Standard polar33892256
RamontosideCOC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O5127.1Standard non polar33892256
RamontosideCOC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O5646.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6423019000-8d82987f081bb63c7f922017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ramontoside GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 10V, Positive-QTOFsplash10-001i-0209073200-e36d716dd1b61e18b6c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 20V, Positive-QTOFsplash10-001i-0109030000-e52e448d66d2ffdc5be42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 40V, Positive-QTOFsplash10-001i-0309010000-b326e0ebb03dbbd119e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 10V, Negative-QTOFsplash10-0fb9-3718095700-ae613c7d787e6adbcddd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 20V, Negative-QTOFsplash10-01t9-1609152000-c66693f8f586b0dc755f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 40V, Negative-QTOFsplash10-01t9-5509010000-13fe6e598a9bbca1a52a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 10V, Positive-QTOFsplash10-0udi-0001013900-de87f3717e11f9ed237d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 20V, Positive-QTOFsplash10-0f7o-0504397500-fbc3ecbbb896911a74d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 40V, Positive-QTOFsplash10-0002-4309031000-e56664eb002ea15c1a412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 10V, Negative-QTOFsplash10-0udi-0000073900-ef36a54c0107763398522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 20V, Negative-QTOFsplash10-0pi9-4103039300-18da6792eb7cf6a8e4232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ramontoside 40V, Negative-QTOFsplash10-054k-5409123000-4e4fe4b18574977b2e4e2021-09-24Wishart 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 IDFDB018397
KNApSAcK IDC00057026
Chemspider ID26502843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14825498
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1872781
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.. .