metabolite

Showing entry for Isourolithin B

Identification

PhytoHub ID
PHUB001649
Name
Isourolithin B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
212.204
Monoisotopic Mass
212.047344118
Chemical Formula
C13H8O3
IUPAC Name
9-hydroxy-6H-benzo[c]chromen-6-one
InChI Key
PQRKYQMDMPOUCW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H8O3/c14-8-5-6-10-11(7-8)9-3-1-2-4-12(9)16-13(10)15/h1-7,14H
SMILES
OC1=CC2=C(C=C1)C(=O)OC1=C2C=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.52e-01 g/l
LogS (ALOGPS)
-3.14
LogP (ALOGPS)
2.60
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
58.92
Polarizability
21.149213494176287
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.08552240330631
pKa (strongest acidic)
8.277578576080305
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Ellagitannin metabolites
Sub-class
Urolithins (and ellagic acid metabolites)

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "2-benzopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "2-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Isocoumarin", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(183.0440559,0.2723364273);(185.0233204,0.2290072094);(185.0597059,0.4715923844);(187.0389705,0.2840427785);(197.0233204,0.2317010617);(213.0546206,97.50358421)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(171.0440559,4.511822965);(183.0440559,2.207058079);(185.0597059,3.493912706);(187.0389705,1.916396856);(197.0233204,1.527651438);(213.0546206,80.07801026)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,2.454045209);(49.00727645,14.12009593);(51.02292652,3.636472372);(53.00219107,1.973307464);(67.01784114,2.748819118);(143.0491413,2.966713851);(157.0284058,2.261860136);(159.0440559,4.461712134);(167.0491413,6.75517463);(169.0284058,8.42074823);(171.0440559,3.685242914);(183.0440559,8.330598197);(185.0233204,2.424001622);(185.0597059,8.990728849);(197.0233204,2.748763903);(213.0546206,5.918936227)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00328823,0.0195176305);(161.0244176,0.0722176004);(169.029503,0.0428452673);(183.045153,0.7214188639);(185.0244176,0.4728347999);(211.0400677,98.6519034)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00328823,0.0605358205);(161.0244176,0.1219590392);(169.029503,0.3759285782);(183.045153,2.102398049);(185.0244176,1.178209384);(211.0400677,95.98702853)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(157.029503,4.68180475);(161.0244176,4.17308376);(169.029503,4.475810511);(183.045153,11.2632765);(185.0244176,18.86566951);(211.0400677,40.08916584)

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

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