ContaminantDB: Erinacine D

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:11:43 UTC

Update Date

2016-11-09 01:18:19 UTC

Accession Number

CHEM026719

Identification

Common Name

Erinacine D

Class

Small Molecule

Description

Erinacine D is found in mushrooms. Erinacine D is a metabolite of Hericium erinaceum (lion's mane

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₇

Average Molecular Mass

478.618 g/mol

Monoisotopic Mass

478.293 g/mol

CAS Registry Number

157397-40-5

IUPAC Name

9-ethoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

Traditional Name

9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

SMILES

CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C

InChI Identifier

InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3

InChI Key

ZQHNREXELVXBCG-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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.078 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.85 m³·mol⁻¹	ChemAxon
Polarizability	53.13 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-3311900000-f78706cd6424a399b7cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0059-1421009000-5e3bb6fefe16cfde5304	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	splash10-004j-0009800000-01d5075d35d990e31af0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0109000000-514e59c4ac9bbed7e2b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v6s-3569100000-fc5faa17efb1a29f0a5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-1106900000-28199b0d6681f2ed3dbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1239300000-c0b230194465e3205a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3029000000-4f36234ecf53b1fb72b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-2d8b8dd8350f5cf26c9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fba-2123900000-22210d2e063eb1335ac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfv-7259500000-7ada49575b9ab98d1ecb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0009400000-95875da88a0427df2381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003i-1295500000-6f1ec853187281e0f697	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07w9-9564000000-70bdb0afd1b09d550760	Spectrum