ContaminantDB: (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:17:48 UTC

Update Date

2016-11-09 01:19:26 UTC

Accession Number

CHEM032305

Identification

Common Name

(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol

Class

Small Molecule

Description

(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol is found in green vegetables. (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol is a constituent of Smyrnium olusatrum (alexanders).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(9E)-11,16-Dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetic acid	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Mass

332.434 g/mol

Monoisotopic Mass

332.199 g/mol

CAS Registry Number

52691-49-3

IUPAC Name

(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

Traditional Name

(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

SMILES

CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C

InChI Identifier

InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+

InChI Key

VVURZXYIXNNJCG-XNTDXEJSSA-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
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0076 g/L	ALOGPS
logP	4.27	ALOGPS
logP	3.82	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.31 m³·mol⁻¹	ChemAxon
Polarizability	40.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-06xx-7494000000-4a4628674e9f074e67b0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9214500000-431553ff3b4917b89765	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	splash10-00lr-1139000000-ea00ffc1298ce835d549	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-2592000000-315683dce7d9466c58a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbg-7980000000-4008a662f8cff5208381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-5139000000-23fe5d79ac8f48f0a11b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9112000000-0dc66fd9e96ac11e3a6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9010000000-09cc57eec7a2f0bea543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-4009000000-726e81124985954871b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9020000000-1f2d9ffacf2abb6b492c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1398000000-eaa98b65071e50a5f2c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0axv-2091000000-45663eed686de4d4ec4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00nr-1970000000-b36edf3f03e0042ab00d	Spectrum