ChemFOnt: Showing chemical card for 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid (CFc000017426)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:24 UTC

Chemfont ID

CFc000017426

Molecule Identification

Common Name

3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid

Definition

3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid is found in mushrooms. 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid is a constituent of Ganoderma lucidum (reishi).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3b,15a-Diacetoxylanosta-8,24-dien-26-Oate	Generator
3b,15a-Diacetoxylanosta-8,24-dien-26-Oic acid	Generator
3beta,15alpha-Diacetoxylanosta-8,24-dien-26-Oate	Generator
3Β,15α-diacetoxylanosta-8,24-dien-26-Oate	Generator
3Β,15α-diacetoxylanosta-8,24-dien-26-Oic acid	Generator
(2Z)-6-[5,12-Bis(acetyloxy)-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

C₃₄H₅₂O₆

Average Molecular Weight

556.7731

Monoisotopic Molecular Weight

556.376389396

IUPAC Name

(2Z)-6-[5,12-bis(acetyloxy)-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

(2Z)-6-[5,12-bis(acetyloxy)-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

117842-20-3

SMILES

CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C34H52O6/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/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12-

InChI Key

FFHZCNIREJAVOS-MTJSOVHGSA-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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036442)

Source

Endogenous

Endogenous (HMDB: HMDB0036442)

Plant

Plant (HMDB: HMDB0036442)

Animal

Animal (HMDB: HMDB0036442)

Exogenous

Food

Food (HMDB: HMDB0036442)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036442)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036442)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036442)

Lipid metabolism pathway (HMDB: HMDB0036442)

Cellular process

Cell signaling (HMDB: HMDB0036442)

Biochemical process

Lipid transport (HMDB: HMDB0036442)

Role

Biological role

Energy source (HMDB: HMDB0036442)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036442)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00043 g/L	ALOGPS
logP	6.91	ALOGPS
logP	6.55	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.62	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	156.08 m³·mol⁻¹	ChemAxon
Polarizability	64.78 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

HMDB0036442

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015329

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

131751991

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid (CFc000017426)

MOL for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

3D MOL for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

3D SDF for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

3D-SDF for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

PDB for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

3D PDB for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

SMILES for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

INCHI for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

Structure for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)

3D Structure for CFc000017426 (3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid)