ChemFOnt: Showing chemical card for Ganoderic acid Mb (CFc000016347)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:52 UTC

Chemfont ID

CFc000016347

Molecule Identification

Common Name

Ganoderic acid Mb

Definition

Ganoderic acid Mb is found in mushrooms. Ganoderic acid Mb is a metabolite of Ganoderma lucidum (reishi

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ganoderate MB	Generator
3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-Oic acid	HMDB
Ganoderic acid o?	HMDB
(2E)-5-(Acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Molecular Weight

630.8086

Monoisotopic Molecular Weight

630.376783326

IUPAC Name

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

74-83-9

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

InChI Key

CJPRYGHXZADIKU-YBFXNURJSA-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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035336)

Source

Exogenous

Exogenous (HMDB: HMDB0035336)

Endogenous (HMDB: HMDB0035336)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.35	ALOGPS
logP	4.45	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.34 m³·mol⁻¹	ChemAxon
Polarizability	69.94 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

External Links

HMDB ID

HMDB0035336

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014008

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916716

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ganoderic acid Mb (CFc000016347)

MOL for CFc000016347 (Ganoderic acid Mb)

3D MOL for CFc000016347 (Ganoderic acid Mb)

3D SDF for CFc000016347 (Ganoderic acid Mb)

3D-SDF for CFc000016347 (Ganoderic acid Mb)

PDB for CFc000016347 (Ganoderic acid Mb)

3D PDB for CFc000016347 (Ganoderic acid Mb)

SMILES for CFc000016347 (Ganoderic acid Mb)

INCHI for CFc000016347 (Ganoderic acid Mb)

Structure for CFc000016347 (Ganoderic acid Mb)

3D Structure for CFc000016347 (Ganoderic acid Mb)