ContaminantDB: Herniarin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:02:15 UTC

Update Date

2016-11-09 01:17:42 UTC

Accession Number

CHEM023406

Identification

Common Name

Herniarin

Class

Small Molecule

Description

A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Methoxy-2H-1-benzopyran-2-one	ChEBI
7-Methoxycoumarin	ChEBI
Ayapanin	ChEBI
Herniarine	ChEBI
Methylumbelliferone	ChEBI
7-(Methyloxy)-2H-chromen-2-one	HMDB
7-Methoxy-2H-1-benzopyran-2-one, 9ci	HMDB
7-Methoxy-2H-chromen-2-one	HMDB
7-Methoxy-coumarin	HMDB
7-METHOXYCOURMARIN	HMDB
7-Methyl ether derivative OF umbelliferone	HMDB
Coumarin, 7-methoxy- (8ci)	HMDB
Herniarin (6ci)	HMDB
Methyl umbelliferyl ether	HMDB
Umbelliferone methyl ether	HMDB

Chemical Formula

C₁₀H₈O₃

Average Molecular Mass

176.171 g/mol

Monoisotopic Mass

176.047 g/mol

CAS Registry Number

531-59-9

IUPAC Name

7-methoxy-2H-chromen-2-one

Traditional Name

methylumbelliferone

SMILES

COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

InChI Key

LIIALPBMIOVAHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
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

coumarins (CHEBI:5679 )
coumarins (C09268 )

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	0.5 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.63	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.01 m³·mol⁻¹	ChemAxon
Polarizability	17.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-005a-5900000000-a51cb4413d70fe3ecdcc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-2900000000-5b9073b915d724268702	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-005a-5900000000-a51cb4413d70fe3ecdcc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-2900000000-5b9073b915d724268702	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-0900000000-213046cadb13b2437780	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-00e9-0900000000-4a3dcfd5346e0e2a65ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-00e9-0900000000-e8134a5ce939ed389110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00e9-0900000000-e8134a5ce939ed389110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00b9-2900000000-8975e7f06b2c1779fc87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 12V, negative	splash10-03dl-5900000000-d235a93122ae0924491c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 15V, negative	splash10-03ec-7900000000-a0be9b4582f568077239	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 22V, negative	splash10-03ec-9800000000-fb88eaf46b524a010367	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-001i-4900000000-79f400e005b4b0abd220	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, negative	splash10-000l-9800000000-defb1852c01d2e5c3873	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, negative	splash10-0006-9600000000-0b4321e67197e681a6c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9600000000-8662befff7041bc3c019	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9600000000-c8338c49921cebe4c808	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-5900000000-7d4b5b1155355c18e680	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-a780bc6bc930a176af92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-2a59cdf525e794c8bdd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-6233a6992d4f3e8c7c6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-0b88e2f92a1ca7f4b51c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-9886d3e9db07e94c9008	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fis-3900000000-e49193208460a6f4cf59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-b25d33bd5abcda83159d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-bc4c58f50f3e417616c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-2900000000-6b0a0a442b520d5079b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-00ffe2c25b8beb0eeaa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-3ab745d21b37980c4361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-7900000000-5a569237127af07c25c1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-3900000000-17e44e05c8fe2491778a	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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

HMDB0029758

FooDB ID

FDB000963

Phenol Explorer ID

Not Available

KNApSAcK ID

C00002476

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

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.

Herniarin (CHEM023406)

Structure for CHEM023406: Herniarin