ContaminantDB: Momilactone A

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:52:28 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030408

Identification

Common Name

Momilactone A

Class

Small Molecule

Description

Momilactone A is found in cereals and cereal products. Momilactone A is a constituent of Oryza sativa (rice).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-oxo-7,15-Pimaradien-19,6-olide	HMDB
3-oxo-9beta-Pimara-7,15-dien-19,6beta-olide	HMDB, ChEBI
6beta,18-Epoxy-9beta-pimara-7,15-diene-3,18-dione	HMDB
Momilacton a	HMDB, ChEBI
3-oxo-9b-Pimara-7,15-dien-19,6b-olide	Generator
3-oxo-9Β-pimara-7,15-dien-19,6β-olide	Generator

Chemical Formula

C₂₀H₂₆O₃

Average Molecular Mass

314.419 g/mol

Monoisotopic Mass

314.188 g/mol

CAS Registry Number

51415-07-7

IUPAC Name

5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-ene-11,13-dione

Traditional Name

5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-ene-11,13-dione

SMILES

CC12C3C(OC1=O)C=C1CC(C)(CCC1C3(C)CCC2=O)C=C

InChI Identifier

InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3

InChI Key

MPHXYQVSOFGNEN-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
Pimarane diterpenoid
Naphthofuran
Gamma butyrolactone
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-7092 )

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	0.0027 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.91	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	18.85	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.97 m³·mol⁻¹	ChemAxon
Polarizability	34.95 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	splash10-05a2-3190000000-7ebc7a8b9b8716c7ff14	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	splash10-014i-0079000000-6d8ba4ae164a5fffe329	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015a-4192000000-e92037d4ace346f79ea8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9240000000-459afc60580819fada6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0029000000-378cce256f321f336f77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0049000000-d92441dd87b762e99150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-1090000000-0207db56e84ac9b5b9ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0049000000-f693706d7f69133ae0d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0091000000-2f01c12148a83263de15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00m0-3970000000-137e436b0061865959de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-d8638daf32922c227464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-1a1a2f44fcb3d9289998	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-0093000000-f7a924220f7d0b43802a	Spectrum