metabolite

Showing entry for isovanillin

Identification

PhytoHub ID
PHUB001998
Name
isovanillin
Systematic Name
3-hydroxy-4-methoxybenzaldehyde
Synonyms
Not Available
CAS Number
621-59-0
Average Mass
152.149
Monoisotopic Mass
152.047344118
Chemical Formula
C8H8O3
IUPAC Name
3-hydroxy-4-methoxybenzaldehyde
InChI Key
JVTZFYYHCGSXJV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
SMILES
COC1=CC=C(C=O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.13e+00 g/l
LogS (ALOGPS)
-1.47
LogP (ALOGPS)
1.36
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
46.53
Refractivity
41.0861
Polarizability
14.850299092982716
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.900996361335673
pKa (strongest acidic)
9.392493632458516
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Benzoic and hippuric acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzoyl derivatives", "Hydrocarbon derivatives", "Hydroxybenzaldehydes", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["an aryl aldehyde"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-845defb850f23d0faa222016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-3baa76d5bbd9492456832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fl9-9600000000-7a9b52386ab5235412852016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-5e99021f08bcf158222f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-285340a226aa7add6a932016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbr-9800000000-a84384856385025d9d8b2016-08-03View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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

Back