ContaminantDB: Phytuberin

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:18:11 UTC

Update Date

2016-11-09 01:18:55 UTC

Accession Number

CHEM029639

Identification

Common Name

Phytuberin

Class

Small Molecule

Description

Phytoalexin of potato tubers infected with Erwinia carotovora. Phytuberin is found in potato.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(-)-Phytuberin	HMDB
(3AR,5as,8R,9ar)-5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-3ah-furo[3,2-c]isobenzofuran-8-methanol acetate	HMDB
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetic acid	Generator
Phytuberin	MeSH

Chemical Formula

C₁₇H₂₆O₄

Average Molecular Mass

294.386 g/mol

Monoisotopic Mass

294.183 g/mol

CAS Registry Number

37209-50-0

IUPAC Name

2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate

Traditional Name

2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate

SMILES

CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1

InChI Identifier

InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3

InChI Key

YARAJYKHRCCDLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Furofuran
Dihydrofuran
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
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	0.0082 g/L	ALOGPS
logP	3.66	ALOGPS
logP	2.32	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.14 m³·mol⁻¹	ChemAxon
Polarizability	32.16 Å³	ChemAxon
Number of Rings	3	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	splash10-0006-8790000000-204f18f03337448806bb	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-cc76c763cbe31dfdd96d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7a-0290000000-5b04d6d01ecfb38f4027	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9l-9470000000-c2b72c5c1de2ed990b8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1090000000-82afbf69bdcfb43dd30a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-2090000000-97ea2256b67bbbd6f922	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-3090000000-a9065826352da11fcf26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-5f8ee6859cac66bfcaaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3690000000-28de909c0b3cd35a9d2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gdu-9720000000-b5aa3acb717923280f3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-46f655010b6b64c43b61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-6090000000-8fce51c00773e97d8713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c2c-2090000000-e2c6f8948b470842d2a3	Spectrum