Showing Compound Ganoderic acid H (FDB014793)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:28 UTC

Update date

2019-11-26 03:10:45 UTC

Primary ID

FDB014793

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ganoderic acid H

Description

Ganoderic acid H, also known as ganoderate H, 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 H.

CAS Number

98665-19-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
12-Acetoxy-3-hydroxy-7,11,15,23-tetraoxolanost-8-en-26-Oic acid	HMDB
12-Acetoxy-3-hydroxy-7,11,15,23-tetraoxolanost-8-en-26-oic acid	db_source
3beta-Hydroxy-7,11,15,23-tetraoxo-12beta-acetoxy-5alpha-lanost-8-en-26-Oic acid	HMDB
3beta-Hydroxy-7,11,15,23-tetraoxo-12beta-acetoxy-5alpha-lanost-8-en-26-oic acid	manual
6-[16-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator
Ganoderate H	Generator
Ganoderic acid H	MeSH

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.59	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.6 m³·mol⁻¹	ChemAxon
Polarizability	61.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C32H44O9

IUPAC name

6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

InChI Identifier

InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)

InChI Key

YCXUCEXEMJPDRZ-UHFFFAOYSA-N

Isomeric SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

Average Molecular Weight

572.6864

Monoisotopic Molecular Weight

572.298533006

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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
Hydroxysteroid
7-oxosteroid
11-oxosteroid
Oxosteroid
15-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Keto acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
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

Show entries

Search:

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 67.11%; H 7.74%; O 25.14%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ganoderic acid H, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7110690000-a76f8444dc5a9b2f0551	Spectrum
Predicted GC-MS	Ganoderic acid H, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bl-6120439000-1f043b0987c6260a26b3	Spectrum
Predicted GC-MS	Ganoderic acid H, "Ganoderic acid H,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ganoderic acid H, TMS_2_16, 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	splash10-0a4r-0000190000-00294e2cd290c2554297	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1000690000-4eb47bf615b959fd14c2	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00n3-9400660000-654b8cfb0d13445b6e6c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-2000090000-6147b801d5d9145d50ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05i0-7100290000-6c77faa5059cff938feb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000320000-3f325742b52244397c22	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1000290000-bf125843f47cb87bab88	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c8afd5b695c48f1273c7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000730000-41f6990c39e8537d9b2f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-009m-0004980000-17148a5cb2f7de8b8e2f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ai-3305980000-da317a162054e7901fa5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001u-9405400000-20769318e255f6c85a57	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28566040

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

73657194

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35987

CRC / DFC (Dictionary of Food Compounds) ID

JVW85-S:JVW88-V

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023827

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

Show entries

Search:

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 H (FDB014793)

Structure for FDB014793 (Ganoderic acid H)