ContaminantDB: 5,7-Megastigmadien-9-ol glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:43:30 UTC

Update Date

2016-11-09 01:21:04 UTC

Accession Number

CHEM034178

Identification

Common Name

5,7-Megastigmadien-9-ol glucoside

Class

Small Molecule

Description

5,7-Megastigmadien-9-ol glucoside is found in fruits. 5,7-Megastigmadien-9-ol glucoside is a constituent of Passiflora edulis (passion fruit).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₆

Average Molecular Mass

356.454 g/mol

Monoisotopic Mass

356.220 g/mol

CAS Registry Number

146610-77-7

IUPAC Name

2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol

SMILES

CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+

InChI Key

JGUNLOSHGIQYCT-BQYQJAHWSA-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
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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	1.65 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.27	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.24 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	2	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	splash10-002r-9735000000-5f0747bbc8210b405ca4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-0059-2511129000-67bc68465a278122f7d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-054t-1905000000-727a4e50acb431020ea9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-2900000000-52466ed5e2d36346f5d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002s-4900000000-12a1ad75132d4bb0ff4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0908000000-656c2eaabba530971ddd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1901000000-d4b273220727ccf23337	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-3900000000-726e042243c6ff8e565b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004r-0901000000-bc831d524d5b0bdb6aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-0619ba34eef67cb936e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4940000000-3940f39fc8f45c685261	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0809000000-1c4615d4db1fcd68abb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9688000000-2dfc3b285fe8a34ca3dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8910000000-4791d4845bcb9efae9e1	Spectrum