ContaminantDB: erythro-7,9-Octacosanediol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:13:59 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025217

Identification

Common Name

erythro-7,9-Octacosanediol

Class

Small Molecule

Description

erythro-7,9-Octacosanediol is found in fats and oils. erythro-7,9-Octacosanediol is a constituent of dried flowers of Carthamus tinctorius (safflower)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,9-Octacosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₈H₅₈O₂

Average Molecular Mass

426.759 g/mol

Monoisotopic Mass

426.444 g/mol

CAS Registry Number

193419-71-5

IUPAC Name

octacosane-7,9-diol

Traditional Name

octacosane-7,9-diol

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

InChI Identifier

InChI=1S/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3

InChI Key

UQSRQSQPEYAPQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.6e-05 g/L	ALOGPS
logP	9.47	ALOGPS
logP	10.07	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	133.93 m³·mol⁻¹	ChemAxon
Polarizability	60.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	splash10-06dm-5957200000-a69d3f1ca0e7eb243e69	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-000i-9512440000-df3e04139c56ac6c9d51	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	splash10-0a6r-0003900000-22544f4ad26d51020265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ar3-3694600000-12fa9ce5896a14588d3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gi3-5694000000-8b4728210a15ee696060	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0001900000-5ffc4e4fbea7d70e5691	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-0634900000-605deeef858f02635dfe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-6976000000-9b6392d60bf632133b83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-2102900000-49e3d0344ff658e24d4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adl-9222200000-2f4f5ad8f235a8096060	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-46096b3830b22fb033de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-4bbeeee4d4bdfd9a52db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0200900000-65b53d76f838c213af77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdr-3309200000-87dc9e9673f7183e7fec	Spectrum