ContaminantDB: Enokipodin D

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:53:31 UTC

Update Date

2016-11-09 01:19:19 UTC

Accession Number

CHEM031747

Identification

Common Name

Enokipodin D

Class

Small Molecule

Description

Enokipodin D is found in mushrooms. Enokipodin D is a constituent of Flammulina velutipes (velvet shank).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(6-amino-2-oxo-2H-Chromen-3-yl)acetamide	HMDB

Chemical Formula

C₁₅H₁₈O₄

Average Molecular Mass

262.301 g/mol

Monoisotopic Mass

262.121 g/mol

CAS Registry Number

359701-29-4

IUPAC Name

2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione

SMILES

CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)C(C)(C)C1O

InChI Identifier

InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3

InChI Key

KHRRUNIMAKHJPR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Quinone
P-benzoquinone
Cyclopentanol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.61 g/L	ALOGPS
logP	1.56	ALOGPS
logP	2.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.85 m³·mol⁻¹	ChemAxon
Polarizability	27.49 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-3940000000-386956915e3d126b48b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-02mm-8985000000-dd19104c7b8c08501d35	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	splash10-03di-0190000000-0d336491cdb7fa171ced	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-3690000000-661351e0ef611c37a5ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9510000000-af3c967dd8001ff6cc6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-24125cc20ee9e0dd1d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-2980000000-36b969c305feb86f6159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-9710000000-ca74ce3d54fe41848b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0290000000-0b550df6f51e144ff5f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-6920000000-6e4ed91b234999e771a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kg-9800000000-b04dfce4c0560a5f766a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-9e600cc2ff9e13f19c7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0790000000-2759771c1c20b1b040ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05tf-6900000000-a320ce9d68eec0bec0c4	Spectrum