Showing Compound (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one (FDB013778)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:54 UTC

Update date

2019-11-26 03:09:02 UTC

Primary ID

FDB013778

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one

Description

(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one 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 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one.

CAS Number

Not Available

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	0.0047 g/L	ALOGPS
logP	4.95	ALOGPS
logP	4.57	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131 m³·mol⁻¹	ChemAxon
Polarizability	54.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C29H46O4

IUPAC name

1-[5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5-yl]propan-1-one

InChI Identifier

InChI=1S/C29H46O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-24,30,32H,7-17H2,1-6H3

InChI Key

WKRCCXBCFBIWPN-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1

Average Molecular Weight

458.6731

Monoisotopic Molecular Weight

458.33960996

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
3-hydroxysteroid
Hydroxysteroid
Steroid
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

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

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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 75.94%; H 10.11%; O 13.95%	DFC
Melting Point	Mp 195-197°	DFC
Optical Rotation	[a]D -22 (c, 0.3 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0kec-2114900000-cdc37dc4b13a72407c45	Spectrum
Predicted GC-MS	(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-2100190000-3c8eef5eca25a32cf359	Spectrum
Predicted GC-MS	(3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one, 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	splash10-0006-0003900000-5e80daae2503596f38ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-1034900000-f5a3bdc8170aed0227ff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0179000000-5913e0eed3d1cde5c691	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-220d2468fa025df43b67	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1001900000-2ebe3bb6ebe821ef0ef3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2009100000-d1413033a6ce73e5cbb7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0002900000-e1000c1c696abd8e8e77	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0226900000-51142ed0eac7afee2b6f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-6395400000-447aa06d76432af81658	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-442f12536d077727e77c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-3005900000-ac60863f9b3e0ef15625	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9002400000-8e7b35cd65d2c7a0c3ce	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

HMDB35142

CRC / DFC (Dictionary of Food Compounds) ID

JTD11-O:JHB07-B

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

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 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one (FDB013778)

Structure for FDB013778 ((3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one)