ContaminantDB: Sebiferic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:53:29 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030435

Identification

Common Name

Sebiferic acid

Class

Small Molecule

Description

Constituent of the bark of Sapium sebiferum (Chinese tallowtree). Sebiferic acid is found in fats and oils.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sebiferate	Generator
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]propanoate	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Mass

440.701 g/mol

Monoisotopic Mass

440.365 g/mol

CAS Registry Number

52809-09-3

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

Traditional 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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0125900000-5a73b2d3d9d5ec2c3a0f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1101900000-fa4ba7a226110589b12e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0003900000-ec5e79b795699a2e4bda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pr-2549300000-025792f19dbd437cda88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0003900000-ec5e79b795699a2e4bda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007n-0009300000-a6cdb2b31b88b2c862f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pr-2549300000-025792f19dbd437cda88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-2c43baff5416f1ceb79a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9004300000-06161e40a7103079f9bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001900000-2c43baff5416f1ceb79a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-1004900000-8a3dd64fc0c0875fc64e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9004300000-06161e40a7103079f9bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1004900000-6aad48f4732cd63899e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-1001900000-d29b17c8d289d0ece562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0147900000-f233199365382e68628c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4019100000-6e87e205816166f10695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9101000000-81589b66e6a5c23eceae	Spectrum