ContaminantDB: Ganoderic acid beta

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:45:37 UTC

Update Date

2016-11-09 01:18:28 UTC

Accession Number

CHEM027470

Identification

Common Name

Ganoderic acid beta

Class

Small Molecule

Description

Constituent of Ganoderma lucidum (reishi). Ganoderic acid beta is found in mushrooms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate b	Generator
Ganoderate beta	Generator
Ganoderate β	Generator
Ganoderic acid b	Generator
Ganoderic acid β	Generator
Ganoderic acid b?	HMDB
(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₆

Average Molecular Mass

500.667 g/mol

Monoisotopic Mass

500.314 g/mol

CAS Registry Number

217476-76-1

IUPAC Name

(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

SMILES

CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+

InChI Key

NJZMSAAKSXZIEC-LICLKQGHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
11-oxosteroid
7-hydroxysteroid
15-oxosteroid
Oxosteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclohexenone
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.0052 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.16 m³·mol⁻¹	ChemAxon
Polarizability	56.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	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	splash10-0540-0112900000-28153cde6ae803911826	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-004i-1122119000-a9c76fdb2b77a3fa791a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0000910000-5dc2d515e694db00ecdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067r-0000900000-ac13eb63143200ee77e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-2202900000-75dd06dfae4b39342ee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-6e618f5014157a83ad3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053b-0000900000-7dbf14acf72d191619fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015i-4040900000-806d26baed82e704f894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-b8cad9c82a607991ad09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-0000900000-fd742d2459e0de41f681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2005900000-35a6e42723d37d5a58dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0005-9202110000-af80da119d0cf96967ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9004200000-4c03ee0d66c95bc41e0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9014000000-1ea2da950faf810b15bc	Spectrum