metabolite

Showing entry for dihydro-piceid

Identification

PhytoHub ID
PHUB001532
Name
dihydro-piceid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
392.404
Monoisotopic Mass
392.147117733
Chemical Formula
C20H24O8
IUPAC Name
2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
GMYAXWBDOODSNF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2
SMILES
OCC1OC(OC2=CC(CCC3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
7.92e-01 g/l
LogS (ALOGPS)
-2.70
LogP (ALOGPS)
0.62
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
139.84
Refractivity
98.4833
Polarizability
40.244718367749655
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343726333
pKa (strongest acidic)
9.45148171799455
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Piceid (trans-)PolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Piceid (trans-) dihydro-piceidin vitro (rat)gut microbiotaC20H24O8392.147117733 Publications
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