precursor

Showing entry for Elemicin

Identification

PhytoHub ID
PHUB001906
Name
Elemicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
487-11-6
Average Mass
208.257
Monoisotopic Mass
208.109944375
Chemical Formula
C12H16O3
IUPAC Name
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
InChI Key
BPLQKQKXWHCZSS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
SMILES
COC1=CC(CC=C)=CC(OC)=C1OC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.44e-01 g/l
LogS (ALOGPS)
-3.16
LogP (ALOGPS)
3.03
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
27.69
Refractivity
59.734899999999996
Polarizability
22.67644838554624
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.445994562074973
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenol ethers
Super-class
Benzenoids
Sub-class
Anisoles
Direct Parent Name
Anisoles
Alternative Parent Names
["Alkyl aryl ethers", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds"]
External Descriptor Annotations
["Monolignols", "olefinic compound"]
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-1910000000-90f58b5ac3c420a0bead2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-0d12e8d4c75330b0079d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3790000000-c789d6a44beb86af1b562016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-f5bd2ff33bc271ebe9362016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-445d52139886db9fa3a12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0890000000-b4607d26dffb40f5f3372016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdr-3900000000-9daed5f20cf190665c472016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3ac4b42a0e1a385b89e72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0890000000-a89a807497bbc1eb67ea2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-9300000000-667bbc7580de5f67c1532021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-65fdf834be31e8e783102021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0950000000-27c93822d629f9183bb22021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cdi-9520000000-359f70ef5bc549d059032021-09-23View Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow
NutmegHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Elemicin MethoxyeugenolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC11H14O3194.094294311

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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