ContaminantDB: Hericene B

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:49:39 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034315

Identification

Common Name

Hericene B

Class

Small Molecule

Description

Hericene B is found in mushrooms. Hericene B is from the edible lion's mane mushroom (Hericium erinaceum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oleic acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcohol	HMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₃₇H₅₈O₅

Average Molecular Mass

582.853 g/mol

Monoisotopic Mass

582.428 g/mol

CAS Registry Number

157207-55-1

IUPAC Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

Traditional Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O

InChI Identifier

InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+

InChI Key

UJSYMVCGDZCLIO-DILIWIBYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Aromatic monoterpenoid
Hydroxybenzaldehyde
Phenoxy compound
Benzoyl
Phenol ether
Benzaldehyde
Anisole
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Fatty acid ester
Alkyl aryl ether
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	0.0001 g/L	ALOGPS
logP	9.22	ALOGPS
logP	11.94	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	179.86 m³·mol⁻¹	ChemAxon
Polarizability	73.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0i00-8494350000-d0e9d5ed446028359232	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9164044000-e38691a7d8e229a356fd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Hericene B,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fsi-0253190000-71bff56de90320cfa6a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0l70-4963230000-7b1678a6f1c90523eeed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06di-9450330000-8dd860dd569009321e7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0061090000-6976681cff2f7908abb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-0091030000-7d48d41906bcdf8f99a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ec-2093000000-1f5b1ace9c994226c1f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3435090000-b753b96183deb68e7f65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc0-4913000000-88c5fc824af3543ddcb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-2921000000-e0bc13920d61c8e6e37b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0091060000-13efa111b5a32e028218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ff0-0291010000-ceee1d0714e520da6e17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0190110000-21560b4ec1f91d638212	Spectrum