Showing Compound Sebiferic acid (FDB015716)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:00 UTC

Update date

2019-11-26 03:12:06 UTC

Primary ID

FDB015716

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sebiferic acid

Description

Sebiferic acid, also known as sebiferate, 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 significant number of articles have been published on Sebiferic acid.

CAS Number

52809-09-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	6.83	ALOGPS
logP	7.62	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.76 m³·mol⁻¹	ChemAxon
Polarizability	54.31 Å³	ChemAxon
Number of Rings	4	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

C30H48O2

IUPAC name

3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

InChI Identifier

InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)

InChI Key

STWHPCOPDBFRNW-UHFFFAOYSA-N

Isomeric SMILES

CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

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
Diterpenoid
Carbocyclic fatty acid
Fatty acyl
Monocarboxylic 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

Subcellular:

Source:

Biological:

Animal

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 81.76%; H 10.98%; O 7.26%	DFC
Melting Point	Mp 178-180°	DFC
Optical Rotation	[a]D +28.57 (CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sebiferic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01t9-0125900000-5a73b2d3d9d5ec2c3a0f	Spectrum
Predicted GC-MS	Sebiferic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-1101900000-fa4ba7a226110589b12e	Spectrum
Predicted GC-MS	Sebiferic 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	splash10-00di-0003900000-ec5e79b795699a2e4bda	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pr-2549300000-025792f19dbd437cda88	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0003900000-ec5e79b795699a2e4bda	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pr-2549300000-025792f19dbd437cda88	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-2c43baff5416f1ceb79a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9004300000-06161e40a7103079f9bf	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-2c43baff5416f1ceb79a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9004300000-06161e40a7103079f9bf	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1004900000-6aad48f4732cd63899e6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-1001900000-d29b17c8d289d0ece562	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0147900000-f233199365382e68628c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4019100000-6e87e205816166f10695	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9101000000-81589b66e6a5c23eceae	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4479031

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5321206

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36774

CRC / DFC (Dictionary of Food Compounds) ID

KGP11-U:KGP12-V

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 Sebiferic acid (FDB015716)

Structure for FDB015716 (Sebiferic acid)