Showing Compound 24-Methylcycloart-23-en-3beta-yl acetate (FDB014771)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:27 UTC

Update date

2019-11-26 03:10:44 UTC

Primary ID

FDB014771

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

24-Methylcycloart-23-en-3beta-yl acetate

Description

24-Methylcycloart-23-en-3beta-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on 24-Methylcycloart-23-en-3beta-yl acetate.

CAS Number

24278-47-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
15-[(4E)-5,6-Dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetic acid	Generator
24-Methylcycloart-23-en-3b-yl acetate	Generator
24-Methylcycloart-23-en-3b-yl acetic acid	Generator
24-Methylcycloart-23-en-3beta-yl acetic acid	Generator
24-Methylcycloart-23-en-3β-yl acetate	Generator
24-Methylcycloart-23-en-3β-yl acetic acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	7.77	ALOGPS
logP	8.28	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.73 m³·mol⁻¹	ChemAxon
Polarizability	61.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C33H54O2

IUPAC name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate

InChI Identifier

InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

InChI Key

BBSRNANRWHSVJE-LSHDLFTRSA-N

Isomeric SMILES

CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C

Average Molecular Weight

482.7807

Monoisotopic Molecular Weight

482.412380972

Classification

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Tissue and substructures:

Hepatic tissue

Biofluid and excreta:

Urine

Subcellular:

Source:

Biological:

Animal

Plant:

Poaceae

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:

Molecular messenger:

Signaling molecule

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 82.10%; H 11.27%; O 6.63%	DFC
Melting Point	Mp 121-122°	DFC
Optical Rotation	[a]D +50 (CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	24-Methylcycloart-23-en-3beta-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3014900000-45a2d6fd0ab9e3d22357	Spectrum
Predicted GC-MS	24-Methylcycloart-23-en-3beta-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	24-Methylcycloart-23-en-3beta-yl acetate, non-derivatized, 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	splash10-001l-1001900000-71754de80c9c67076744	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-8009700000-435fb1c266130400d3a1	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-7039200000-86602e9ddbb7a70ed66f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-1000900000-56b0b5fe43ca2b18df7c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-2000900000-4f8139ec4ae1d561e1af	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-6001900000-2c25eecd8e5e66fb1a46	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9101200000-919e2f861edfedb1eb92	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9100100000-cca86892801491df2fd4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9200000000-2d02f60a1e27d526d23d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2000900000-a53979ac8c31108f011b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000200000-7f099467b37a4148a602	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-3001900000-00b3887d9995ac20f0b0	2021-09-25	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

HMDB35967

CRC / DFC (Dictionary of Food Compounds) ID

JVR23-Z:JVR19-C

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

Breakfast cereal	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 1 of 1 entries

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 24-Methylcycloart-23-en-3beta-yl acetate (FDB014771)

Structure for FDB014771 (24-Methylcycloart-23-en-3beta-yl acetate)