precursor

Showing entry for Myristicin

Identification

PhytoHub ID
PHUB001682
Name
Myristicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
192.214
Monoisotopic Mass
192.078644246
Chemical Formula
C11H12O3
IUPAC Name
4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
InChI Key
BNWJOHGLIBDBOB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
SMILES
COC1=CC(CC=C)=CC2=C1OCO2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.28e-01 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
2.47
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
27.69
Refractivity
52.5754
Polarizability
20.129519795888733
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.538876091827281
pKa (strongest acidic)
Not Available
Number of Rings
2
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
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzodioxoles
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Benzodioxoles
Alternative Parent Names
["Acetals", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
["Monolignols", "organic molecular entity"]
Substituent Names
["Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Ether", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0api-2900000000-351fe6c26efba614a8812017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-ac75cb6f6c3586da7aea2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-b85689ec228e938e0ecc2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lu-5900000000-b81250e22454ed5d59d32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3477a22f9a26a9c1d3892015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d7d0d133097da9fb4ec32015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005i-4900000000-223806e9de1823c5a6e22015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-f50d22f4768250e3bdf72021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-eccd8c2af56eaae25cc62021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fu-9300000000-7be3c7d384d05c36876b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-3b8fc77e2c5dffca77652021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-bdb133e54a9aea38147a2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-7900000000-cea14d0b0dcb3a57c3522021-09-25View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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