ContaminantDB: Ganoderiol I

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:29:35 UTC

Update Date

2016-11-09 01:19:13 UTC

Accession Number

CHEM031226

Identification

Common Name

Ganoderiol I

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
15a,26,27-Trihydroxy-7a-methoxy-8,24-lanostadien-3-one	HMDB

Chemical Formula

C₃₁H₅₀O₅

Average Molecular Mass

502.726 g/mol

Monoisotopic Mass

502.366 g/mol

CAS Registry Number

114567-49-6

IUPAC Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

SMILES

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

InChI Identifier

InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3

InChI Key

SQJBJGSQYVYNPM-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	4.88	ALOGPS
logP	3.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-2.8	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	145.05 m³·mol⁻¹	ChemAxon
Polarizability	59.04 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	splash10-0080-0113900000-5da4c01c1404b8c5d931	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1110229000-ae4f7faba208dbecfd0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0000920000-7cb94533945502a45f08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0lg0-1000900000-15ca357d0407172014df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-5323900000-a53930c38a300b82232f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000690000-d2e85806e44509e5ff7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000910000-e41681bb8adae7e56ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2010900000-1719c6bc0b1ba4d91b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0w29-2903760000-1d6c95aa20d7fb28fe7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00to-5403910000-ce7d8bd18f551a752841	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9321000000-be76ff8ba86fea0425ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000190000-e23431fd6b8f62f1b40b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0000950000-9283ca87d0f8d7fa9539	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0o90-1901810000-1b9d35d5c3af577c9944	Spectrum