ContaminantDB: Secobryononic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:41:40 UTC

Update Date

2016-11-09 01:21:04 UTC

Accession Number

CHEM034138

Identification

Common Name

Secobryononic acid

Class

Small Molecule

Description

Secobryononic acid is found in fruits. Secobryononic acid is a constituent of Sandoricum koetjape (santol).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Secobryononate	Generator
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

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Mass

470.684 g/mol

Monoisotopic Mass

470.340 g/mol

CAS Registry Number

162898-22-8

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

Traditional Name

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

SMILES

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

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

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
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

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	0.0019 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	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	splash10-0a4m-1029800000-d28aaeb53375ce233f5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-3002693000-737d21f8fcdec01ccad5	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	splash10-0udi-0000900000-c45001f7fd93018f20ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kdi-0004900000-481530fd95a38d996fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0690-1229200000-19e8cddbb4513c431e99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-8608c097fe00755985a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kxr-0001900000-5f5ed9b0aebeca93b4d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9003800000-1c6eaaf0a4973ebb7b2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0004900000-13f6004e41b3cdeca9f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-0019500000-f8f3d716491218ed931d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5941000000-0beab5ba74edb4c61b97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-65a3baba7100f60b40cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fvi-0000900000-da486d325581fe81337c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu0-0005900000-38234d9815a38f9551aa	Spectrum