Showing Compound (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one (FDB013870)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:57 UTC

Update date

2019-11-26 03:09:12 UTC

Primary ID

FDB013870

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one

Description

(3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-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 small amount of articles have been published on (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-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	0.0068 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.29	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.77 m³·mol⁻¹	ChemAxon
Polarizability	55.61 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

C29H46O5

IUPAC name

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

InChI Identifier

InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3

InChI Key

PGCCXLDWXXFVMP-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

474.6725

Monoisotopic Molecular Weight

474.334524582

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

Subcellular:

Source:

Biological:

Plant

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:

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 73.38%; H 9.77%; O 16.85%	DFC
Melting Point	Not Available
Optical Rotation	[a]D -27 (c, 0.5 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-3,28,29-trihydroxy-27-norlanost-8-en-24-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4j-2003900000-83c403f8d3c2f203a293	Spectrum
Predicted GC-MS	(3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01t9-3100019000-7de4099e52ec6703a3c2	Spectrum
Predicted GC-MS	(3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-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	splash10-0a4i-0002900000-323021f5e2f09c93f492	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1023900000-bc006ebeef1a457682bc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0049000000-f6d5fa832338fa134192	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-0fa0f1bfbf107cc2aa1c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0adl-0000900000-d75ca516b55bb1191e8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-2009300000-fc13b34f9b9709f8dbc8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0001900000-aba354fdc291a801c6c9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p1-0234900000-005f3badb1b04de269a3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9256400000-ebb1b9a73137af69a75a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-221edc4136d4fc255e65	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1009200000-7be6ca4dbaade3e6f01a	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000900000-2366b5e46ef4d0e98cba	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

HMDB35221

CRC / DFC (Dictionary of Food Compounds) ID

JTP56-N:JJH54-F

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-3,28,29-trihydroxy-27-norlanost-8-en-24-one (FDB013870)

Structure for FDB013870 ((3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one)