ContaminantDB: erythro-8,10-Heptacosanediol

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:13:35 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025209

Identification

Common Name

erythro-8,10-Heptacosanediol

Class

Small Molecule

Description

erythro-8,10-Heptacosanediol is found in fats and oils. erythro-8,10-Heptacosanediol 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
8,10-Heptacosanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₂₇H₅₆O₂

Average Molecular Mass

412.732 g/mol

Monoisotopic Mass

412.428 g/mol

CAS Registry Number

193419-76-0

IUPAC Name

heptacosane-8,10-diol

Traditional Name

heptacosane-8,10-diol

SMILES

CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

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

InChI Key

UCRIYJGAQPNYAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain 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	4.3e-05 g/L	ALOGPS
logP	9.27	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	57.69 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	splash10-032c-4749000000-dbb71897e8817560bd0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0kbf-9322530000-515dbf787ef874b01bf7	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-0009300000-81ac33f16b6158fc33b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-2679100000-ef20637d8bfcf107fcb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0553-4694000000-02386ebfd23bc937a096	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0113900000-ec84cd3e423812ac92c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-0896500000-3878ab2d4f2e6c01f565	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00pl-4792000000-67d2ad0bdfbfa09c5dbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-3119800000-5ff7d4a0d2468bfb1229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9213200000-a92cca1861011921a62a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-0959e2f075436948d589	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-ee7773dd8db4cabadc50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0211900000-d89f1f9d8caaa20a50b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03du-2219100000-d717e3369140d3c11bcb	Spectrum