ContaminantDB: Sebiferenic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:17:59 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029634

Identification

Common Name

Sebiferenic acid

Class

Small Molecule

Description

Sebiferenic acid is found in fats and oils. Sebiferenic acid is a constituent of Sapium sebiferum (Chinese tallowtree)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sebiferenate	Generator
2a-Hydroxyaleuritolic acid	HMDB
2a-Hydroxymaprounic acid	HMDB
10,11-Dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Mass

472.700 g/mol

Monoisotopic Mass

472.355 g/mol

CAS Registry Number

94390-09-7

IUPAC Name

10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydropicene-4a-carboxylic acid

SMILES

CC1(C)CCC2(CC=C3C4(C)CCC5C(C)(C)C(O)C(O)CC5(C)C4CCC3(C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)

InChI Key

JMJVYEINATYJHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.004 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-0aor-0015900000-e4428aac708584647645	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1000029000-783149581e8ad250f2e3	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	splash10-0ab9-0000900000-d3966df9b42d9f17e2f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0100900000-bcf0d409c210ccfc274d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3466900000-e227dce04a3054befd89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-6ed93980da7f98eb7a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05di-0000900000-57ecdbc0a40e25cb0358	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0000900000-acfd71c6de5fd68a5116	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-d033a7f37b12ad112a71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0024900000-eb21ee1fbd42fedffcde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2392200000-20440f0626655adc4329	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-ce83f241675374237da4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0000900000-e8ebc97bac06940335ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0000900000-d590b76896839b829215	Spectrum