ContaminantDB: Erinacine E

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

Record Information

Version

1.0

Creation Date

2016-05-25 20:59:21 UTC

Update Date

2016-11-09 01:17:41 UTC

Accession Number

CHEM023344

Identification

Common Name

Erinacine E

Class

Small Molecule

Description

Erinacine F is found in mushrooms. Erinacine F is a metabolite of Hericium erinaceum (lions mane

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Erinacine-e	MeSH
(-)-Erinacine e	HMDB
Erinacine e	MeSH

Chemical Formula

C₂₅H₃₆O₆

Average Molecular Mass

432.550 g/mol

Monoisotopic Mass

432.251 g/mol

CAS Registry Number

178120-47-3

IUPAC Name

9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-diene-18,19,20,22-tetrol

Traditional Name

6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-diene-18,19,20,22-tetrol

SMILES

CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)CC1

InChI Identifier

InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3

InChI Key

YUCYEVHMFBEBSC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Furopyran
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Furan
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.55 g/L	ALOGPS
logP	2.69	ALOGPS
logP	1.29	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.49 m³·mol⁻¹	ChemAxon
Polarizability	47.5 Å³	ChemAxon
Number of Rings	6	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	splash10-0uxr-0410900000-1ad5a91fdfa8c7e250f0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-003i-4900028000-9c041d7285d992d9f60a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-001i-0001900000-8235166d526906268361	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-4415900000-7c3d1b50df3a6053647c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9241400000-187fe0b4f94956a9c455	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-cdcb61565e29ec4379bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0000900000-08187b2b1330b8dd0ace	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-0134900000-a8eb4aa21f80799b232b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-63d9e1b4ab71c248f93c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0001900000-a0c704fd34c51f268988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0il0-0005900000-4b9ee6fec66599451d38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-dda5185f54f69a4c1aa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2505900000-46e93f4d64a1ddd8b87f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-4901000000-5536bd6c8fc96b041cf1	Spectrum