ContaminantDB: erythro-6,8-Pentatriacontanediol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:44:44 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034208

Identification

Common Name

erythro-6,8-Pentatriacontanediol

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,8-Pentatriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₅H₇₂O₂

Average Molecular Mass

524.945 g/mol

Monoisotopic Mass

524.553 g/mol

CAS Registry Number

155800-92-3

IUPAC Name

pentatriacontane-6,8-diol

Traditional Name

pentatriacontane-6,8-diol

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C35H72O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35(37)33-34(36)31-29-6-4-2/h34-37H,3-33H2,1-2H3

InChI Key

ALIQGMLANZVJJZ-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	1.8e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.18	ChemAxon
logS	-7.5	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	32	ChemAxon
Refractivity	166.13 m³·mol⁻¹	ChemAxon
Polarizability	75.02 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	splash10-0zfr-5910820000-e58b02879811e406f9d1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0ukj-8730259000-5e5be9d450bb6652d1c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0000390000-3feb3b28215592a4f9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-6427960000-cf92f1162189a754d29b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-4689500000-406a845c1ae657e7e96c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-e324aa577497c4a38b1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-2301690000-92e1fb34f8d1c7fd4c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05i1-7302900000-cf727a7bc3da352fa005	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-9a891abfa2c15a0ea53e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1200190000-e3a69d20192a68bb00b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zmu-5300930000-f8ecf1947cccb6412194	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-2100290000-f22929593128c9618257	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9100210000-5a3f56f025418499637b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-8dd171ea8b8197096e98	Spectrum