precursor

Showing entry for Glycinol

Identification

PhytoHub ID
PHUB001714
Name
Glycinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
(1S,10S)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol
InChI Key
QMXOFBXZEKTJIK-LSDHHAIUSA-N
InChI Identifier
InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1
SMILES
[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.45e-01 g/l
LogS (ALOGPS)
-2.51
LogP (ALOGPS)
1.57
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
0
Polar Surface Area
79.15
Refractivity
69.66670000000002
Polarizability
26.925583096004374
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.0930748643338415
pKa (strongest acidic)
9.104196321979753
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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