ContaminantDB: Dukunolide B

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:14:50 UTC

Update Date

2016-11-09 01:18:54 UTC

Accession Number

CHEM029559

Identification

Common Name

Dukunolide B

Class

Small Molecule

Description

A fatty alcohol that is nonacosane substituted by a hydroxy group at position 10.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-Nonacosanol	HMDB

Chemical Formula

C₂₆H₂₆O₁₀

Average Molecular Mass

498.479 g/mol

Monoisotopic Mass

498.153 g/mol

CAS Registry Number

99343-73-4

IUPAC Name

16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.0¹,²⁰.0³,¹².0⁶,⁸.0⁶,¹¹.0¹⁷,²²]docos-13(22)-ene-4,9,14-trione

Traditional Name

16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.0¹,²⁰.0³,¹².0⁶,⁸.0⁶,¹¹.0¹⁷,²²]docos-13(22)-ene-4,9,14-trione

SMILES

CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC34OC3CCC3(C)C(OC(=O)C(=C43)C21O)C1=COC=C1

InChI Identifier

InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3

InChI Key

CDCHBVSDWNDPOE-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

fatty alcohol (CHEBI:7611 )
Fatty alcohols (LMFA05000098 )

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	0.67 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.62 m³·mol⁻¹	ChemAxon
Polarizability	48.22 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-014l-9106400000-a4ec46f9658695eaa147	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-06vj-9500544000-dcdf7ccb26cb06670361	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Dukunolide B,1TMS,#2" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-edf232ca2e1e6683e3e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0010900000-119927a5e495135e3544	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ea-7806900000-56b3bac367582463b71d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0000900000-a6059fb1f7e9640cd4f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f92-1100900000-fa8fad4daca0690c7cd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07or-6601900000-8272e9b3d4b08d5e334f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000900000-d8cd601568a8151cd9e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000900000-9df304ec5ef4af89cc36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-0010900000-0b336d5344940c7bcf1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000900000-f5b25b18bd89d7243c5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0005900000-06c1830e7bf406742982	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k92-3151900000-1f67bbcff3c5485e63c7	Spectrum