ContaminantDB: CORNSTARCH

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:59:20 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005217

Identification

Common Name

CORNSTARCH

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂₀

Average Molecular Mass

692.661 g/mol

Monoisotopic Mass

692.274 g/mol

CAS Registry Number

977050-51-3

IUPAC Name

5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-3,4-dihydroxyoxan-2-yl)oxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

Traditional Name

SMILES

COC1C(O)C(O)C(OCC2OC(OC3C(O)C(O)C(C)OC3CO)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)OC1CO

InChI Identifier

InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3

InChI Key

YJISHJVIRFPGGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	191 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-6.2	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	305.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.05 m³·mol⁻¹	ChemAxon
Polarizability	67.06 Å³	ChemAxon
Number of Rings	4	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	splash10-004i-0900536000-120a8404038926d2ad68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ta-0902310000-6886d7247f4bbdb9ef36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1902101000-b25c5962ac1da536e0b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0096-1900347000-7d0d0c0dfc1d94907b07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-3900233000-d1f605f919e047332100	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4902101000-1142ac3898cd264bff89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-0000019000-f85ee7eee1db3e54055a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056v-2400239000-6d97caf61f249da4fc87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6801193000-79c747d22b9e47ee2eaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0100019000-b1a11ec7a16fa72f83a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-4200059000-5e41d04895fe55c2ac52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9402033000-d8ab405ef5b36ea7ed2a	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

HMDB0303308

FooDB ID

FDB010324

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

21247658

ChEBI ID

Not Available

PubChem Compound ID

24836924

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

CORNSTARCH (CHEM005217)

Structure for CHEM005217: CORNSTARCH