ContaminantDB: Homofukinolide

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:37:15 UTC

Update Date

2016-11-09 01:18:44 UTC

Accession Number

CHEM028683

Identification

Common Name

Homofukinolide

Class

Small Molecule

Description

Homofukinolide is found in giant butterbur. Homofukinolide is a constituent of Petasites japonicus (sweet coltsfoot)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7,7a-Dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl 2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₅H₃₄O₆

Average Molecular Mass

430.534 g/mol

Monoisotopic Mass

430.236 g/mol

CAS Registry Number

41059-96-5

IUPAC Name

7,7a-dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl (2E)-2-methylbut-2-enoate

Traditional Name

7,7a-dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-4'-methylidene-2'-oxo-hexahydro-1H-spiro[indene-2,3'-oxolane]-3-yl (2E)-2-methylbut-2-enoate

SMILES

C\C=C(/C)C(=O)OC1C2C(CCC(C)C2(C)CC11C(=C)COC1=O)OC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8+,15-9+

InChI Key

SRBBDMVRDLLMJD-VOMDNODZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.001 g/L	ALOGPS
logP	4.71	ALOGPS
logP	5.28	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	47.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-4039100000-6250c7214a3f34760560	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	splash10-001i-4017900000-64c444f71e7aff09d5d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9034400000-0bc37268fe7003e594e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9001000000-b980409f551f5a99bcd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1005900000-59d887f7ee0c12e801e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-7019700000-47401cdad090de2f4f80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-7069000000-7f4fdbb220030de477ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3002900000-459e2f4eca314e6b0048	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9002000000-2e4dd0b3dede4320c318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9000000000-15aad1581e3628e2b97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0036900000-42a509b81af7aa3ca0a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0093100000-cdac7f333cfdb1abc6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6292100000-9f015886345389dd966c	Spectrum