ContaminantDB: Sporol

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:05:14 UTC

Update Date

2016-11-09 01:19:07 UTC

Accession Number

CHEM030692

Identification

Common Name

Sporol

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Helminthosporol	HMDB
[3S-(3alpha,4Abeta,5aalpha,7b,8aalpha,8balpha)]-hexahydro-3,8a-dimethyl-4a,7-epoxy-3,8b-ethano-1H,5ah-cyclopenta[4,5]furo[3,2-c]pyran-5a-methanol	HMDB

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Mass

266.333 g/mol

Monoisotopic Mass

266.152 g/mol

CAS Registry Number

101401-88-1

IUPAC Name

{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

Traditional Name

{2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.1⁴,⁸.0¹,⁸.0²,⁶]pentadecan-6-yl}methanol

SMILES

CC12CC3CC1(CO)OC1(CC4(C)CCC21CO4)O3

InChI Identifier

InChI=1S/C15H22O4/c1-11-3-4-13(9-17-11)12(2)5-10-6-14(12,8-16)19-15(13,7-11)18-10/h10,16H,3-9H2,1-2H3

InChI Key

RGGZJNLZRGIMHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

Ketal
1,3-dioxepane
Oxepane
Meta-dioxane
Oxane
Oxolane
Acetal
Dialkyl ether
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
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	2.66 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.07	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.06 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-05q0-3090000000-3f5af3e6c192029dada1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fki-9342000000-11f71c0b5da32d7ba5ab	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	splash10-014i-0090000000-9418dcc929f9208ed02d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-0090000000-f5ed509b53292dcc552a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-0090000000-e77c174632a9987f0dd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4559bbf4c8bcd2d88cd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-2e4bb45fc3b7db50ee30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-0090000000-75cf302903f84ceb24fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-f9a94f566277e5f223eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-085aa2a7c66a1b8c4b12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-9f5a392f712dfb76dfb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-c6cc318d73093d112373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-c6cc318d73093d112373	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-9365f495a5a104999821	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

C00003141

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

52085311

ChEBI ID

Not Available

PubChem Compound ID

71356032

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

Sporol (CHEM030692)

Structure for CHEM030692: Sporol