Showing Compound Ganoderic acid R (FDB014326)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:12 UTC

Update date

2019-11-26 03:09:51 UTC

Primary ID

FDB014326

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ganoderic acid R

Description

Ganoderic acid R, also known as ganoderate R, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid R.

CAS Number

103963-39-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-5-(Acetyloxy)-6-[5-(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
Ganoderate R	Generator
Ganoderic acid R	MeSH
Ganoderic acid r?	HMDB
Ganoderic acid R?	db_source
Ganodermic acid DM	MeSH
Ganodermic acid S	MeSH
Ganodermic acid S, (3alpha,15alpha,24E)-isomer	MeSH
Ganodermic acid S, (3alpha,22S,24E)-isomer	MeSH
Lanosta-7,9(11),24-trien-3,15-diacetoxy-26-Oic acid	MeSH

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	7.42	ALOGPS
logP	6.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.6	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	157.27 m³·mol⁻¹	ChemAxon
Polarizability	64.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C34H50O6

IUPAC name

(2E)-5-(acetyloxy)-6-[5-(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

InChI Identifier

InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

InChI Key

RXLRLJSRXDHQCH-KEBDBYFISA-N

Isomeric SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

Average Molecular Weight

554.7572

Monoisotopic Molecular Weight

554.360739332

Classification

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

Ontology

Extracellular

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.61%; H 9.08%; O 17.30%	DFC
Melting Point	Mp 201-202°	DFC
Optical Rotation	[a]D +8.7 (c, 0.092 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ganoderic acid R, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002p-2003950000-bd92520b91f70e6d21f4	Spectrum
Predicted GC-MS	Ganoderic acid R, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03xr-2004194000-a1f8e0962fe7b2e360c8	Spectrum
Predicted GC-MS	Ganoderic acid R, "Ganoderic acid R,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid R, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bta-0000690000-6be275ac48a7d8336c50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0001920000-7609e702945bb01984d4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-0001910000-b2c20bfd4e4a01c6a05b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-1000290000-16a24d0353b827c6e63a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0o6r-4000980000-95864091dc5650ba8c67	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-5001910000-3990069b40bac381d7d9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-9000480000-c187bee2572fba2c565f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000330000-e68d3866be61fb9663af	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200200000-823a9153f064216f6df8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002s-0311910000-53a13d6fe7a8bf7ed501	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0100900000-a01db3c8d87d49459367	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08gl-3539000000-71329834008c034a220e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35621

CRC / DFC (Dictionary of Food Compounds) ID

JVT40-M:JPP13-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Ganoderic acid R (FDB014326)

Structure for FDB014326 (Ganoderic acid R)