Showing Compound 16beta-Hydroxystellatogenin (FDB020123)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:49 UTC

Update date

2019-11-26 03:18:30 UTC

Primary ID

FDB020123

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

16beta-Hydroxystellatogenin

Description

16beta-Hydroxystellatogenin 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 16beta-Hydroxystellatogenin.

CAS Number

152218-60-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0034 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	56.5 Å³	ChemAxon
Number of Rings	6	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

C30H48O5

IUPAC name

2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

InChI Key

TUGGKIJIUJBTCO-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

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
Steroid lactone
12-hydroxysteroid
Hydroxysteroid
Steroid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Gamma butyrolactone
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
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 73.73%; H 9.90%; O 16.37%	DFC
Melting Point	Mp 255-258°	DFC
Optical Rotation	[a]20D +15 (c, 0.0008 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	16beta-Hydroxystellatogenin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-3021900000-91b8e024c56fe9b4ef93	Spectrum
Predicted GC-MS	16beta-Hydroxystellatogenin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-3312029000-8d7c3e8c2268235d3ed9	Spectrum
Predicted GC-MS	16beta-Hydroxystellatogenin, 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	splash10-0fk9-0000900000-6ad51832c03c0873af0a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0000900000-24ba4020f7dcca955c00	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-2045900000-7235c320d6a4c864b5b2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-c1f9f75ead6df23cd095	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ti-0000900000-6eb28cb37588491f2867	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03g3-1003900000-5781d73808733310fbf3	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0000900000-823403ffe0cf27f45287	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0639700000-8b3531e5c9c395e3d424	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00y0-3916400000-01654c07a4afe9252eca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-16030b380406147332bf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0001900000-112252e35773d7138c46	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

HMDB40391

CRC / DFC (Dictionary of Food Compounds) ID

MKS09-M:MKS10-G

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

No data available in table

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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 16beta-Hydroxystellatogenin (FDB020123)

Structure for FDB020123 (16beta-Hydroxystellatogenin)