ContaminantDB: Ganoderiol B

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:01:56 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029237

Identification

Common Name

Ganoderiol B

Class

Small Molecule

Description

Ganoderiol B is found in mushrooms. Ganoderiol B 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
15alpha,26,27-Trihydroxy-5alpha-lanosta-7,9(11),24-trien-3-one	HMDB

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Mass

470.684 g/mol

Monoisotopic Mass

470.340 g/mol

CAS Registry Number

106518-62-1

IUPAC Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

SMILES

CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3

InChI Key

SZCAPUAJXOKPIR-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
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	0.0073 g/L	ALOGPS
logP	5.58	ALOGPS
logP	4.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.44	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	139.9 m³·mol⁻¹	ChemAxon
Polarizability	55.55 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	splash10-05dl-0021900000-8bcc7443f57dc124f98b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1031149000-057f73ba6fd9bcc1ec69	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	splash10-0uk9-0001900000-0a469272a45b5ea648d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-1105900000-7a6b5169384a4f7d68e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbr-6419300000-77fe8943b0cd528eab15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-7eda98186f9f5fb677ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fy9-0000900000-c4b5fb7257ee98a4211b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2001900000-b18348901126faae1ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-e683c732454d228d8604	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-e27436be5ff779bd2aeb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0600-0103900000-1b79ad7b8231828affe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08mi-2906700000-f139b19cf24414f54b66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-074i-2309700000-4c959ad9f72fa619a292	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-9202000000-f1579d174f030d980801	Spectrum