precursor

Showing entry for 4-Hydroxycoumarin

Identification

PhytoHub ID
PHUB000233
Name
4-Hydroxycoumarin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.177
Monoisotopic Mass
150.068079562
Chemical Formula
C9H10O2
IUPAC Name
4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
InChI Key
PTNLHDGQWUGONS-OWOJBTEDSA-N
InChI Identifier
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
SMILES
OC\C=C\C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.97e+00 g/l
LogS (ALOGPS)
-1.33
LogP (ALOGPS)
1.55
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
45.1734
Polarizability
16.34932935620226
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.5262025042442593
pKa (strongest acidic)
9.510114196257495
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamyl alcohols
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Cinnamyl alcohols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Primary alcohols", "Styrenes"]
External Descriptor Annotations
["4-hydroxycinnamyl alcohol", "Paracoumaryl alcohol derivatives", "phenols", "phenylpropanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Cinnamyl alcohol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "Styrene"]

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, Positivesplash10-0l1i-2900000000-35b232588497df392bcc2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fu-9360000000-71f6e35237794477c9952017-10-06View 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, Positivesplash10-0f89-0900000000-d0aa38e43ffe69c65dce2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-f35b26b4169e49f896512017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9600000000-feffeb0ec4d7bfd7e4212017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-aa3fec540eb5ff87fecf2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-926f68e15b016ddc1bf92017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05nf-6900000000-53b966254d033e1958102017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0900000000-ef3175d0cc2e2c422a132021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ae9-4900000000-512eaa23bb6e2ec1bf3b2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-835e5fb65c2a8f70004b2021-09-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0900000000-8d131986ef2454e289192021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0900000000-c01ea2304d08f2059c072021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-6bda1a3cbe19b1fee9f72021-09-25View 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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