ContaminantDB: erythro-6,8-Heptacosanediol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:44:36 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034205

Identification

Common Name

erythro-6,8-Heptacosanediol

Class

Small Molecule

Description

erythro-6,8-Heptacosanediol is found in fats and oils. erythro-6,8-Heptacosanediol is a constituent of the flowers of Carthamus tinctorius (safflower).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Heptacosane-68-diol	ChEMBL, HMDB
6,8-Heptacosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₇H₅₆O₂

Average Molecular Mass

412.732 g/mol

Monoisotopic Mass

412.428 g/mol

CAS Registry Number

155800-85-4

IUPAC Name

heptacosane-6,8-diol

Traditional Name

heptacosane-6,8-diol

SMILES

CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3

InChI Key

VOOVQMDKNDAOJU-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	4.1e-05 g/L	ALOGPS
logP	9.33	ALOGPS
logP	9.62	ChemAxon
logS	-7	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	24	ChemAxon
Refractivity	129.32 m³·mol⁻¹	ChemAxon
Polarizability	57.77 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	splash10-0fdp-5859000000-b8cfd57dcadd653b04a3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-009l-9411430000-872ba306ab9b1569bef5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-01ot-0009300000-2490ebe5200e701847bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-4489100000-1ce3804111e3b2de4e24	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v4l-7494000000-8d63dca4d767924ffe57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0003900000-4ac3472dbb6381fc2765	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-2339500000-df4de769d302e740c7b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9375000000-2394b2befe3792d872de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-5f653bb9fc93b0b9a16a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2202900000-a4c9c6fe53579f6d5d09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000g-4209100000-0bfdbb1ab2785c5bc19c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-4109800000-cf31c4132b6ed8ce094c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07os-9112100000-36c8e2a61f407b50440e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-38a3eb02c83b0253293f	Spectrum