ContaminantDB: 6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:02:51 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023416

Identification

Common Name

6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside]

Class

Small Molecule

Description

6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside] is found in fruits. 6S,9R-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside] is isolated from Japanese medlar (Eriobotrya japonica) leaves.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₃₈O₁₂

Average Molecular Mass

518.551 g/mol

Monoisotopic Mass

518.236 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one

SMILES

CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+

InChI Key

WGPMCTNBJPAHNW-AATRIKPKSA-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
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Sesquiterpenoid
Ionone derivative
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Oxane
Tetrahydrofuran
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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	2.1 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-1.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.01 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	3	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	splash10-0udi-7592860000-d392b5e06307a150365a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0592-9240007000-d9282fa7ac50eb7b2fa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kxr-1191150000-d6ecf1ec16dbaf49ba62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-2391000000-4d1fe1632b5946caa429	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-6690000000-aa30fab3ffefdc2337cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01bj-0692540000-5fa7d3f657d27f809fa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0691200000-99442a6cb501682da69a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-4890000000-f6e5ca40860e935b6ced	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pbi-0974460000-0d31362add27692bcd5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-1693110000-039309a98922cb613266	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9362000000-89ceaa3cc4fbf7bc8780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0110390000-d812abb514925595ae82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g4i-5913300000-0c6fe6d1e07644569a6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbc-7960000000-e2df906c346320f0f087	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum