ContaminantDB: Ganoderic acid Me

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:02:13 UTC

Update Date

2016-11-09 01:18:50 UTC

Accession Number

CHEM029243

Identification

Common Name

Ganoderic acid Me

Class

Small Molecule

Description

Ganodermic acid S is found in mushrooms. Ganodermic acid S is a metabolite of Ganoderma lucidum (reishi).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate me	Generator
(-)-Ganoderic acid me	HMDB
3alpha,15alpha-Diacetoxy-5alpha-lanosta-7,9(11),24E-trien-26-Oic acid	HMDB
Ganodermic acid R	HMDB
(2E)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator
Ganoderic acid me	MeSH

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Mass

554.757 g/mol

Monoisotopic Mass

554.361 g/mol

CAS Registry Number

108026-93-3

IUPAC Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

SMILES

CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+

InChI Key

OTUZGGSAOMCYNC-CIAFOILYSA-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
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Steroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen 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	0.00042 g/L	ALOGPS
logP	7.69	ALOGPS
logP	6.19	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.2 m³·mol⁻¹	ChemAxon
Polarizability	64.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	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	splash10-02tj-0001910000-a58570e7d2c7ba1467aa	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1011292000-a14a95bdf58e3420e73b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Ganoderic acid Me,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bta-0000690000-f5042234296b22bf5e0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000920000-e14ff1b04c12d6cf70b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-0100900000-86c81cb2aeabc76fc8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-1000290000-b884ff7a4c73676e4306	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0o6r-3000980000-2b348a60449409610009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-5000910000-83d825ed3ca3cbc18b8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1000190000-90b08dc1599aaea3fc8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000420000-ce27a20cece329a61cae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000200000-1cab726a1a12498dafa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-3002920000-131b734d2c7ccce3babb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7n-7001910000-09ecf121572bb231c862	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9104600000-f9d966a64f61d567c2b1	Spectrum