ContaminantDB: Carthamoside A1

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:25:48 UTC

Update Date

2016-11-09 01:17:49 UTC

Accession Number

CHEM024018

Identification

Common Name

Carthamoside A1

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₆

Average Molecular Mass

350.406 g/mol

Monoisotopic Mass

350.173 g/mol

CAS Registry Number

919117-94-5

IUPAC Name

(4aR,6R,7R,8R,8aS)-6-[(8Z)-dec-8-en-4,6-diyn-1-yloxy]-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

Traditional Name

(4aR,6R,7R,8R,8aS)-6-[(8Z)-dec-8-en-4,6-diyn-1-yloxy]-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

SMILES

C\C=C/C#CC#CCCCO[C@@H]1O[C@]2([H])COC(C)(C)O[C@@]2([H])[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16-,17-,18-/m1/s1

InChI Key

DWCYZAGYVGTNEU-PYUPSREBSA-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
Pyranodioxin
Ketal
Meta-dioxane
Oxane
Monosaccharide
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.048 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.21	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.2 m³·mol⁻¹	ChemAxon
Polarizability	39.33 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0419000000-e4f2d8249a46201f68a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-3920000000-89af7b362a8f35268c70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9700000000-dd35cf6fb31439404844	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1839000000-c84c4969993fcdd7a085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ktb-7972000000-eb164fbebc3415a71b7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-9438a258a2adcef0b0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-005i-9100000000-076c991584acbd5f0f72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9000000000-35cb19754e8fc5a0b524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-c967e619ec4e11571ed4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-117fbfc5706a1b927e80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3934000000-c9232eca9fdfdba3018e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0900-9310000000-f0f65b65e72339a3f1d6	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

HMDB0302042

FooDB ID

FDB001787

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59696250

ChEBI ID

Not Available

PubChem Compound ID

101412415

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carthamoside A1 (CHEM024018)

Structure for CHEM024018: Carthamoside A1