ContaminantDB: Scopoletin

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:25:45 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028396

Identification

Common Name

Scopoletin

Class

Small Molecule

Description

A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methoxy-7-hydroxycoumarin	ChEBI
6-Methylesculetin	ChEBI
6-O-Methylesculetin	ChEBI
7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one	ChEBI
7-Hydroxy-6-methoxycoumarin	ChEBI
7-Hydroxy-6-methoxy-2H-chromen-2-one	Kegg
2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- (9ci)	HMDB
6-Methoxyumbelliferone	HMDB
7-Hydroxy-5-methoxycoumarin	HMDB
7-Hydroxy-6-methoxy-coumarin	HMDB
Acid, chrysotropic	HMDB, MeSH
Acid, gelseminic	HMDB, MeSH
Aesculetin 6-methyl ether	HMDB
b-Methylaesculetin	HMDB
Baogongteng b	HMDB
beta -Methylesculetin	HMDB
beta-Methylesculetin	HMDB
Buxuletin	HMDB
Chrysatropic acid	HMDB
Chrysotropic acid	HMDB, MeSH
Escopoletin	HMDB
Esculetin 6-methyl ether	HMDB
Esculetin-6-methyl ether	HMDB
Gelseminic acid	HMDB, MeSH
Methylesculetin	HMDB, MeSH
Murrayetin	HMDB
Scopoletine	HMDB
Scopoletol	HMDB

Chemical Formula

C₁₀H₈O₄

Average Molecular Mass

192.170 g/mol

Monoisotopic Mass

192.042 g/mol

CAS Registry Number

92-61-5

IUPAC Name

7-hydroxy-6-methoxy-2H-chromen-2-one

Traditional Name

scopoletin

SMILES

COC1=C(O)C=C2OC(=O)C=CC2=C1

InChI Identifier

InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3

InChI Key

RODXRVNMMDRFIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxycoumarin (CHEBI:17488 )
coumarins (C01752 )
a small molecule (SCOPOLETIN )

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	2.35 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.32	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.99 m³·mol⁻¹	ChemAxon
Polarizability	18.31 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
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-053r-2490000000-c200887014ff29ef3a8f	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-053r-2490000000-c200887014ff29ef3a8f	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-053r-1490000000-2146bc4f0afceba80b06	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-0900000000-46efa588a7f66072d294	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2290000000-2215044fdc455cf39861	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-004i-0000092000-fe08120bacfe47df17f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0903000010-279e9ecfac68f75b37fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0903000010-279e9ecfac68f75b37fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-004i-0903000010-279e9ecfac68f75b37fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0006-0901000000-f56262960dba956afd50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 40V, Negative	splash10-0uk9-0900000000-37644bdb4253d408730b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004i-0903000010-279e9ecfac68f75b37fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-004l-0900000000-0725f844ed58b7b3db24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-004i-0900000000-f55cc5686f36a2c31bdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 30V, Negative	splash10-0092-0900000000-2371c5d87e204b2f3187	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-0006-0901000000-f56262960dba956afd50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0fh9-0900000000-9ee871d32b4eb22529b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-0900000000-94eacbe24073498f4dcc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-0900000000-18a42b21822b016c32ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-0900000000-1dd9600ca8db6c98239b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-0900000000-c13de07771b151ebed9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0uk9-0900000000-37644bdb4253d408730b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004l-0900000000-0725f844ed58b7b3db24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-004i-0900000000-f55cc5686f36a2c31bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-ce78be779b8108ca1e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-5364ea5b64704765d3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-1900000000-d4ccdf4b37aff5a77377	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-bd8785dd1cd0807268bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-8521e4d80e5fe256bb81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o1-1900000000-aa4c65b1940903b4e3e6	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002f-4900000000-b5bdf737b69c5cd7c5aa	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