Showing Compound (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol (FDB002588)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:26 UTC

Update date

2019-11-26 02:57:39 UTC

Primary ID

FDB002588

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol

Description

(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol 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 small amount of articles have been published on (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol.

CAS Number

77704-67-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.8e-05 g/L	ALOGPS
logP	6.71	ALOGPS
logP	7.46	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	54.94 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	No	ChemAxon

Chemical Formula

C30H50O

IUPAC name

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

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h8,19,21-26,31H,9-18H2,1-7H3/b20-8+

InChI Key

PAIRQWYDVRILJI-DNTJNYDQSA-N

Isomeric SMILES

CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

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
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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 84.44%; H 11.81%; O 3.75%	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	(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-2029600000-62a0ea2950cacb0db9b1	Spectrum
Predicted GC-MS	(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-3012900000-de71328a9313b20c4976	Spectrum
Predicted GC-MS	(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol, 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	splash10-056r-1003900000-69e9f626e66047a1db6e	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05q9-7029400000-b413223acd8cde94828b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9077100000-0fa6bb65798fa9ad0aad	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-817582f8ad0c006ab84e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-9ef535aadab5594a65a0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3009500000-7b1430144b5ca4c5bdc5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9101100000-091c4b0c69b4f38ee0c0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5a-9120000000-4beab698ca2f9d4ab304	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9320000000-9ae1231a0a3a867cb3d5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-0001900000-15e762b307af2fe8d4cc	2021-09-24	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

HMDB30674

CRC / DFC (Dictionary of Food Compounds) ID

CMO22-Z:CMP53-O

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 (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol (FDB002588)

Structure for FDB002588 ((3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol)