ContaminantDB: Momilactone C

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:52:32 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030410

Identification

Common Name

Momilactone C

Class

Small Molecule

Description

Constituent of Oryza sativa (rice). Momilactone C is found in cereals and cereal products and rice.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-7,15-pimaradien-19,6-olide	HMDB

Chemical Formula

C₂₀H₂₈O₃

Average Molecular Mass

316.435 g/mol

Monoisotopic Mass

316.204 g/mol

CAS Registry Number

62394-07-4

IUPAC Name

5-ethenyl-14-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-en-11-one

Traditional Name

5-ethenyl-14-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadec-7-en-11-one

SMILES

CC12CC(O)CC3(C)C1C(OC2=O)C=C1CC(C)(CCC31)C=C

InChI Identifier

InChI=1S/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3

InChI Key

VSXVHWPQGHHXGS-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

Not Available

Substituents

Not Available

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	0.018 g/L	ALOGPS
logP	3.35	ALOGPS
logP	3.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.95 m³·mol⁻¹	ChemAxon
Polarizability	35.79 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	splash10-0ul0-3192000000-38c06830ec41c0d625e0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-4319000000-52fd11e1b7e32c35be1d	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	splash10-00kb-0096000000-f07fbdd25830a80f5bd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0frt-3192000000-fca16e00bf73edc4f959	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyi-9340000000-323ad106187559ce6371	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0059000000-86df8ab9bf0af6f56313	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-0095000000-d12325998c1cabed1d31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06di-1090000000-032fb67c05202852cb63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-e54cc993678f174093b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066s-0091000000-a24b7d293d1db45ff090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-3490000000-16b436b71e5e77dc7ecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-d337ec43015bf5d00be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0019000000-ffe95e369cb44fce3959	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-1095000000-869349f53ebb91ffe3a7	Spectrum