ContaminantDB: Corchoionoside B

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:03:43 UTC

Update Date

2016-11-09 01:17:59 UTC

Accession Number

CHEM024986

Identification

Common Name

Corchoionoside B

Class

Small Molecule

Description

Corchoionoside B is found in green vegetables. Corchoionoside B is a constituent of Corchorus olitorius (Jew's mallow)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Corchoionoside b	MeSH

Chemical Formula

C₁₉H₂₈O₉

Average Molecular Mass

400.420 g/mol

Monoisotopic Mass

400.173 g/mol

CAS Registry Number

189344-54-5

IUPAC Name

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

Traditional Name

4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

SMILES

CC1=CC(=O)CC(C)(C)C1(O)\C=C\C(=O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3/b5-4+

InChI Key

FUXBESIRIBMOMU-SNAWJCMRSA-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
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Monosaccharide
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
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	4.06 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-0.94	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.04 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-05ar-7719000000-a05686b41d4a8825e6ac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-00di-3152029000-03822b9bbc72aac8bc79	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	splash10-0f89-1369300000-56a5f30ef68e34904085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fl9-2492000000-68ec483213f284d35f85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9421000000-54c16f10d3a7f1f5f02e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-4947000000-802ffb8ffbeee810de4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-3931000000-8e394ca824193f7212a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059f-9410000000-ac6417af78eb9cc82064	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0219000000-3748d291214213b46e92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ap1-9538000000-09b73240857d86ae694f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9231000000-3ff2dae965c5c4cd7240	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0219100000-a9891ee248e7b151d1ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-2219000000-e18751bce71b16e3e0bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9477000000-a00f55e205cc2f4881e2	Spectrum