ContaminantDB: Erinacine B

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:17:06 UTC

Update Date

2016-11-09 01:20:57 UTC

Accession Number

CHEM033595

Identification

Common Name

Erinacine B

Class

Small Molecule

Description

Erinacine B is found in mushrooms. Erinacine B 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 b	MeSH

Chemical Formula

C₂₅H₃₆O₆

Average Molecular Mass

432.550 g/mol

Monoisotopic Mass

432.251 g/mol

CAS Registry Number

156101-08-5

IUPAC Name

17,18-dihydroxy-2,5-dimethyl-8-(propan-2-yl)-15,20,22-trioxapentacyclo[12.8.0.0²,¹⁰.0⁵,⁹.0¹⁶,²¹]docosa-8,12-diene-13-carbaldehyde

Traditional Name

17,18-dihydroxy-8-isopropyl-2,5-dimethyl-15,20,22-trioxapentacyclo[12.8.0.0²,¹⁰.0⁵,⁹.0¹⁶,²¹]docosa-8,12-diene-13-carbaldehyde

SMILES

CC(C)C1=C2C3CC=C(C=O)C4OC5C(O)C(O)COC5OC4C3(C)CCC2(C)CC1

InChI Identifier

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

InChI Key

BEECYWPPXWUPIT-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
Para-dioxane
Monosaccharide
Oxane
1,2-diol
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aldehyde
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	0.072 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.69 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	5	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	splash10-0gbi-4728900000-b2ef7b3bc025e679b4e4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1643190000-cc8855206e9f3966c79d	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	splash10-00lr-0211900000-92fb92669d068bec956c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-2290300000-6e94e6bef381012c930a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9372000000-17fcdaed64e5531f5873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-47f0d45d2026f88bca2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-4920400000-e3a5e8b5c94b426fb67c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9100000000-2c03aeab457178753669	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-2248900000-838c4072231d6f97723a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00du-9825000000-f833e5f8327c9a6f80ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-62fb2dfa255b71a0a07f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0003900000-034354e630463bf4f415	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kni-1069400000-c24a9a65adbaea0cbf87	Spectrum