ContaminantDB: Ramontoside

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:15:57 UTC

Update Date

2016-11-09 01:19:26 UTC

Accession Number

CHEM032266

Identification

Common Name

Ramontoside

Class

Small Molecule

Description

Ramontoside is found in fruits. Ramontoside is isolated from Flacourtia ramontchii (governor's plum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diphyllin-4-O-glucopyranosyl(1-4)-2,3-di-O-methylxylopyranoside	HMDB
Ramontoside	MeSH

Chemical Formula

C₃₄H₃₈O₁₆

Average Molecular Mass

702.656 g/mol

Monoisotopic Mass

702.216 g/mol

CAS Registry Number

133882-75-4

IUPAC Name

9-(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 Name

9-(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

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 Key

DDUSFSKGAHCYFG-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.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	1.41	ALOGPS
logP	1.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6423019000-8d82987f081bb63c7f92	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0209073200-e36d716dd1b61e18b6c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0109030000-e52e448d66d2ffdc5be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0309010000-b326e0ebb03dbbd119e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-3718095700-ae613c7d787e6adbcddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-1609152000-c66693f8f586b0dc755f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-5509010000-13fe6e598a9bbca1a52a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0001013900-de87f3717e11f9ed237d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7o-0504397500-fbc3ecbbb896911a74d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4309031000-e56664eb002ea15c1a41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000073900-ef36a54c010776339852	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pi9-4103039300-18da6792eb7cf6a8e423	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054k-5409123000-4e4fe4b18574977b2e4e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0038929

FooDB ID

FDB018397

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057026

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

26502843

ChEBI ID

Not Available

PubChem Compound ID

14825498

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Ramontoside (CHEM032266)

Structure for CHEM032266: Ramontoside