ContaminantDB: Ganodermanontriol

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:27:04 UTC

Update Date

2016-11-09 01:18:57 UTC

Accession Number

CHEM029834

Identification

Common Name

Ganodermanontriol

Class

Small Molecule

Description

Ganodermanontriol is found in mushrooms. Ganodermanontriol is a constituent of Ganoderma lucidum (reishi)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GNDT Triterpene	MeSH
24(S),25,26-Trihydroxy-5alpha-lanosta-7,9(11)-dien-3-one	HMDB
24,25,26-Trihydroxylanosta-7,9(11)-dien-3-one	HMDB
Ganodermanontriol	MeSH

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Mass

472.700 g/mol

Monoisotopic Mass

472.355 g/mol

CAS Registry Number

106518-63-2

IUPAC Name

2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

SMILES

CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3

InChI Key

KASALCUNLBTNAA-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

Substituents

Triterpenoid
26-hydroxysteroid
25-hydroxysteroid
Trihydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Steroid
Delta-7-steroid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Polyol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	0.0032 g/L	ALOGPS
logP	6.22	ALOGPS
logP	4.72	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.73 m³·mol⁻¹	ChemAxon
Polarizability	56.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0a6u-6005900000-69446f324bcf491ad8d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1021129000-b72e474cb72ef9c40a4f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0001900000-c747816c847779d411dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-4107900000-800d3235b568b3bb9dea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9038600000-e74d41091ca3c8d0564e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1000900000-f21f09593b16ac47afa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4003900000-894b4d4c46f99d61ff03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-9102300000-21bfeb0ac1490302bf73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0601900000-049d38231df599f96289	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9727800000-ba7a6d49d6144800dd90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvy-8269000000-e53fa94bc561e8782a5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-2a929ec71135ea4b7947	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-2002900000-a627fc2ad1638e74fe4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-4007900000-43663594da2b619c1fb3	Spectrum