ContaminantDB: Hericene A

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:49:37 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034314

Identification

Common Name

Hericene A

Class

Small Molecule

Description

Hericene A is found in mushrooms. Hericene A 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
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acid	HMDB

Chemical Formula

C₃₅H₅₆O₅

Average Molecular Mass

556.816 g/mol

Monoisotopic Mass

556.413 g/mol

CAS Registry Number

157207-54-0

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+

InChI Key

PLUINHYLFTYIKB-BYNJWEBRSA-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	0.00013 g/L	ALOGPS
logP	9.02	ALOGPS
logP	11.42	ChemAxon
logS	-6.6	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	24	ChemAxon
Refractivity	169.54 m³·mol⁻¹	ChemAxon
Polarizability	69.78 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	splash10-0f79-9744620000-031617396b77cd116b10	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-9344044000-9efd53e51b233051e250	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Hericene A,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	splash10-0pbi-0243190000-26356a0ffeb932ac6b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fe0-4943310000-de190238fe6c50f49885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldj-9631400000-f1be858a95b982369147	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0061090000-f1f20e77079eb808e6f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0091030000-eab884415f42e5c1f1eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-2092000000-f4900b094015e45ac299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0091060000-4140b0f871736c23eabd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0291010000-abc92746f5a9f3b4602d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0190100000-4b4cb073a1019c313f97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-3436190000-61c61508e76bcf827a96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc0-5924000000-f0573f8758191736448d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-4921000000-d4a28f4c9ede0af219be	Spectrum