ContaminantDB: Hericenone C

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:25:07 UTC

Update Date

2016-11-09 01:20:43 UTC

Accession Number

CHEM032471

Identification

Common Name

Hericenone C

Class

Small Molecule

Description

Hericenone C is found in mushrooms. Hericenone C is isolated 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-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acid	HMDB
Hericenone C	MeSH

Chemical Formula

C₃₅H₅₄O₆

Average Molecular Mass

570.800 g/mol

Monoisotopic Mass

570.392 g/mol

CAS Registry Number

137592-03-1

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+

InChI Key

OGYBKWUOLWCQDS-VFCFBJKWSA-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

Aromatic monoterpenoid
Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Hydroxybenzaldehyde
Anisole
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Methoxybenzene
Aryl-aldehyde
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Ketone
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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	0.00018 g/L	ALOGPS
logP	7.92	ALOGPS
logP	10.6	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	69.88 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	splash10-0bu9-9533310000-2e85c83fc57edd1f9d22	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0569-9332013000-c059309544b90d6cd0ce	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Hericenone C,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g4r-0143190000-c7bec1aaeae9d96d4a0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015i-3392210000-25c93b2e0a60cada802c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ls-5590210000-1ad0f0f90dbdb438b874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-1071090000-9647d9e5807503a0cc07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-3092030000-afc65da70b63c2af26db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-7092010000-e2751069d8de113f30dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0058090000-fdd08bc23082d9345977	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0091010000-d1924e175635579ab627	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bi-1291210000-ff221d1bab8b259dca92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-1165190000-f5778e9795096ffa7408	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017i-2592000000-528cea299986d69be1ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3194000000-62767b6d3794a8129ab8	Spectrum