ContaminantDB: Spinosad

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:00:18 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043521

Identification

Common Name

Spinosad

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₇₁NO₉

Average Molecular Mass

734.028 g/mol

Monoisotopic Mass

733.513 g/mol

CAS Registry Number

168316-95-8

IUPAC Name

13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-icosahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Traditional Name

13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

SMILES

CCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2CC3C4CC(CC4CCC3C2CC(=O)O1)OC1CC(C)C(OC)C(OC)C1OC

InChI Identifier

InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3

InChI Key

RQOIAWYOVOXMST-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Macrolide
Cyclitol or derivatives
Oxane
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Amine
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.00077 g/L	ALOGPS
logP	4.65	ALOGPS
logP	6.42	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.21	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	199.04 m³·mol⁻¹	ChemAxon
Polarizability	86.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003u-0100090600-30dfb06a015090147161	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0201190000-8fbd4e1ba87315a9cfee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-3529220000-c6698a7ee02c8581c572	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0100051900-aa64b966a64670bdd3e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-055f-1300091400-ba96d9c1f5abbfab1e82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-0700290000-968c9436a329922733b9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

91782

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Spinosad (CHEM043521)

Structure for CHEM043521: Spinosad