ContaminantDB: 9-Hydroxy-4-methoxypsoralen 9-glucoside

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:20:55 UTC

Update Date

2016-11-09 01:19:27 UTC

Accession Number

CHEM032384

Identification

Common Name

9-Hydroxy-4-methoxypsoralen 9-glucoside

Class

Small Molecule

Description

9-Hydroxy-4-methoxypsoralen 9-glucoside is found in green vegetables. 9-Hydroxy-4-methoxypsoralen 9-glucoside is a constituent of Apium graveolens.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methoxy-8-O-beta-D-glucosyloxy-psoralen	HMDB

Chemical Formula

C₁₈H₁₈O₁₀

Average Molecular Mass

394.330 g/mol

Monoisotopic Mass

394.090 g/mol

CAS Registry Number

115356-06-4

IUPAC Name

4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one

SMILES

COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2

InChI Identifier

InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3

InChI Key

BPZBSASYSWKXFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-8-o-glycoside
5-methoxypsoralen
Phenolic glycoside
Furanocoumarin
Linear furanocoumarin
Psoralen
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Benzofuran
Anisole
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Furan
Secondary alcohol
Lactone
Organoheterocyclic compound
Polyol
Ether
Acetal
Oxacycle
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.96 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.98 m³·mol⁻¹	ChemAxon
Polarizability	36.96 Å³	ChemAxon
Number of Rings	4	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	splash10-0739-9328000000-57f7e7225977c2c2a130	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1121129000-84736f03bc3a4ae682ab	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	splash10-001j-0189000000-f6b6f1034c552fe48d18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0191000000-1ea3313f31a353c1ce3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-1190000000-f861ab0be1945afa9329	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-1149000000-91ed54252657c0e7e075	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1293000000-85c462c2c41d2786ce82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q0-3591000000-20238fc51dcd8b07d7a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-b340963966692fd2cb84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1097000000-4ff6d9a09eabb6227d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2090000000-6dcd43677f107049bc1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-f8867cbe344d3e6bacad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-bbc2f929b71b979652ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-5291000000-de3caee9f55b7dd06226	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

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

HMDB0039047

FooDB ID

FDB018544

Phenol Explorer ID

Not Available

KNApSAcK ID

C00019957

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

14034001

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

9-Hydroxy-4-methoxypsoralen 9-glucoside (CHEM032384)

Structure for CHEM032384: 9-Hydroxy-4-methoxypsoralen 9-glucoside