ContaminantDB: Oryzalide B

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:23:45 UTC

Update Date

2016-11-09 01:19:12 UTC

Accession Number

CHEM031107

Identification

Common Name

Oryzalide B

Class

Small Molecule

Description

Isolated from rice leaves. Oryzalide B is found in cereals and cereal products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₄

Average Molecular Mass

320.423 g/mol

Monoisotopic Mass

320.199 g/mol

CAS Registry Number

134885-94-2

IUPAC Name

8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-one

Traditional Name

8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-one

SMILES

CC1(C)C2CCC34CC(CCC3C2(C)C(O)OC1=O)C(=C)C4O

InChI Identifier

InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3

InChI Key

QINXJSIKYUBGSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	0.46 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.77	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	-0.74	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	0	ChemAxon
Refractivity	85.24 m³·mol⁻¹	ChemAxon
Polarizability	35.11 Å³	ChemAxon
Number of Rings	4	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	splash10-0udi-0291000000-c6c0b1810245dffee93b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00ba-6095400000-4bce1e6620b7850f5466	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	splash10-0fk9-0069000000-e0b047123c87ed4ccce5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zmi-0194000000-d6140af28132973aa29d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-1790000000-06437bc462f811278ffb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0079000000-d302e6f13d901f171aff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0100-0093000000-e7c955ba2ba4079e25be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbi-4290000000-5c6a99c5d576c055a49a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-0385a0c55ac9f0aa5ed4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0019000000-4d9e0d81da694a626d7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-0359000000-ce0784dfae084a4dc3e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-dde817d5797eede4195e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0279000000-75ffd16971003df69371	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-3921000000-76281d78e7d82014500c	Spectrum