Showing Compound Secobryononic acid (FDB020856)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:18 UTC

Update date

2019-11-26 03:19:33 UTC

Primary ID

FDB020856

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Secobryononic acid

Description

Secobryononic acid, also known as secobryononate, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Based on a literature review a small amount of articles have been published on Secobryononic acid.

CAS Number

162898-22-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
7-(2-Carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylate	HMDB
Secobryononate	Generator
Secobryononic acid	db_source

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	5.81	ALOGPS
logP	6.72	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.21 m³·mol⁻¹	ChemAxon
Polarizability	55.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H46O4

IUPAC name

7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid

InChI Identifier

InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34)

InChI Key

GVBMRRFNKPJHKN-UHFFFAOYSA-N

Isomeric SMILES

CC(=C)C1CCC2=C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

Classification

Description

Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

Steroid acids

Alternative Parents

Substituents

Steroid acid
Carbocyclic fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid
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

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 76.55%; H 9.85%; O 13.60%	DFC
Melting Point	Not Available
Optical Rotation	[a]22D +18.2 (c, 1.65 in CHCl3) (Me ester)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Secobryononic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4m-1029800000-d28aaeb53375ce233f5c	Spectrum
Predicted GC-MS	Secobryononic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f6t-3002693000-737d21f8fcdec01ccad5	Spectrum
Predicted GC-MS	Secobryononic acid, 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	splash10-0udi-0000900000-c45001f7fd93018f20ce	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-0004900000-481530fd95a38d996fab	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0690-1229200000-19e8cddbb4513c431e99	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-8608c097fe00755985a6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kxr-0001900000-5f5ed9b0aebeca93b4d3	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9003800000-1c6eaaf0a4973ebb7b2d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0004900000-13f6004e41b3cdeca9f5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-0019500000-f8f3d716491218ed931d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5941000000-0beab5ba74edb4c61b97	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-65a3baba7100f60b40cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fvi-0000900000-da486d325581fe81337c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu0-0005900000-38234d9815a38f9551aa	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

HMDB40996

CRC / DFC (Dictionary of Food Compounds) ID

NDG21-Q:NDG21-Q

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 Secobryononic acid (FDB020856)

Structure for FDB020856 (Secobryononic acid)