ContaminantDB: Methyl helianthenoate A glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:37:18 UTC

Update Date

2016-11-09 01:21:03 UTC

Accession Number

CHEM034041

Identification

Common Name

Methyl helianthenoate A glucoside

Class

Small Molecule

Description

Methyl helianthenoate A glucoside is found in root vegetables. Methyl helianthenoate A glucoside is a constituent of Helianthus tuberosus (Jerusalem artichoke).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl helianthenoic acid a glucoside	Generator
Methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoic acid	Generator

Chemical Formula

C₁₉H₂₄O₈

Average Molecular Mass

380.389 g/mol

Monoisotopic Mass

380.147 g/mol

CAS Registry Number

152230-54-1

IUPAC Name

methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate

Traditional Name

methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate

SMILES

COC(=O)C\C=C/CC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C

InChI Identifier

InChI=1S/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7-

InChI Key

MBJLYSAPIVPYNP-CLFYSBASSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Sugar acid
Fatty acid methyl ester
Oxane
Monosaccharide
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.079 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.28	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	97.11 m³·mol⁻¹	ChemAxon
Polarizability	40.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-7849000000-d2a37d489eda91e677d4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-2321239000-98133103a70061921834	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02u1-0359000000-87fcb6d18f7c4bc5b83d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2951000000-4523f0ef892b921e3ddf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-5930000000-f0b744b4d1fb58d92a34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-0349000000-acbe8a82b70a92f1d9ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2975000000-a3d39797bcdb030a0aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-5950000000-b4c4f89d0bd003b1a4d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-0209000000-75930faf73d01852717c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05p9-4923000000-3d90ee5d17ddaf7fc324	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-5900000000-a565e2b5502ddc9cb5f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-0920000000-3131b659ba92d08eb505	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016r-1900000000-124735d7dfc2bb134f89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004u-3900000000-92a5cede7c4e7c3505f4	Spectrum