ContaminantDB: Aframodial

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:54:35 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030464

Identification

Common Name

Aframodial

Class

Small Molecule

Description

Aframodial is found in ginger. Aframodial is a constituent of Zingiber officinale (ginger).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8b,17-Epoxy-12E-labdene-15,16-dial	HMDB
8beta,17-Epoxyl-12E-labdene-15,16-dial	HMDB
Miogadial	HMDB
ZT	HMDB
8,17-Epoxylabd-12-ene-15,16-dial	MeSH
8,17-Epoxylabd-12-ene-15,16-dial, (1R-(1alpha(e),2alpha,4abeta,8aalpha))-isomer	MeSH
ZT-Dial	MeSH
Aframodial	MeSH

Chemical Formula

C₂₀H₃₀O₃

Average Molecular Mass

318.450 g/mol

Monoisotopic Mass

318.219 g/mol

CAS Registry Number

71641-23-1

IUPAC Name

(2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

Traditional Name

(2E)-2-(2-{5,5,8a-trimethyl-hexahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial

SMILES

CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12

InChI Identifier

InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+

InChI Key

ZAWCPGMKVKTLKI-PJQLUOCWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Alpha,beta-unsaturated aldehyde
Alpha-hydrogen aldehyde
Enal
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organic oxide
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	0.0014 g/L	ALOGPS
logP	4.32	ALOGPS
logP	3.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.75 m³·mol⁻¹	ChemAxon
Polarizability	36.13 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	splash10-000i-1492000000-200c965f9d8f3b227008	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-1059000000-ad9aba90d8d2eb5f383f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-8092000000-49b7479df99d1d286499	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr5-9540000000-3f447be100f7d2d3b80c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-665115ad33e4a49ef13c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5079000000-93e71efaaa76dccab567	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9040000000-e172af03159464d61857	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0097000000-9840a2772ade2353d466	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0091000000-b52443d113ef3c761b41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-7190000000-bb8554313d6dff1f17c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0019000000-17e99d8432551e2230cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ff0-3796000000-f05daf0a146e6f086838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9412000000-7ce6838d77032402f7f9	Spectrum