ContaminantDB: Ganoderiol G

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:29:40 UTC

Update Date

2016-11-09 01:19:13 UTC

Accession Number

CHEM031228

Identification

Common Name

Ganoderiol G

Class

Small Molecule

Description

Metabolite of Ganoderma lucidum (reishi). Ganoderiol G is found in mushrooms.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
24,25,26-Trihydroxy-7a-methoxy-8-lanosten-3-one	HMDB

Chemical Formula

C₃₁H₅₂O₅

Average Molecular Mass

504.742 g/mol

Monoisotopic Mass

504.381 g/mol

CAS Registry Number

114567-48-5

IUPAC Name

9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

SMILES

COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2

InChI Identifier

InChI=1S/C31H52O5/c1-19(9-10-25(34)31(7,35)18-32)20-11-16-30(6)26-21(12-15-29(20,30)5)28(4)14-13-24(33)27(2,3)23(28)17-22(26)36-8/h19-20,22-23,25,32,34-35H,9-18H2,1-8H3

InChI Key

YOMOWVJLKFVSNZ-UHFFFAOYSA-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

Not Available

Substituents

Not Available

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	0.0035 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	143.88 m³·mol⁻¹	ChemAxon
Polarizability	59.81 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bl-5002900000-6ba17fb307cb5e440d21	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-1102029000-561608b1ed82ffb03932	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1001950000-bc8e7e5c6b9eb3b4e846	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-3104910000-9d9015f0d149cdb47309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-7028900000-4d9ac3ac0e0d3247424d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3000790000-a109447e53491f977fed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3001910000-c935ccbaf61bbaf595ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-9200500000-faef4337f279c6be32ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000190000-8402b6ed41c602a5226a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-4200980000-94087817aba9c49786bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9103620000-c1b7650fef3c13117a8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mo-0902820000-1e2d4e5f01dcd3b5536b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-6912500000-fc97facae84ec1ff8929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9308100000-0282b0392b473782f898	Spectrum