precursor

Showing entry for Pseudobaptigenin

Identification

PhytoHub ID
PHUB003036
Name
Pseudobaptigenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
90-29-9
Average Mass
282.251
Monoisotopic Mass
282.052823422
Chemical Formula
C16H10O5
IUPAC Name
3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one
InChI Key
KNJNBKINYHZUGC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
SMILES
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
64.99000000000001
Refractivity
73.48800000000001
Polarizability
28.21067778522132
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.64731345698964
pKa (strongest acidic)
6.477841363541507
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
Flavonoids
Sub-class
Isoflavones

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-001i-0090000000-0fc99cafec6819d2ed992017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 25V, Negativesplash10-0ue9-0090000000-047f42a0080b13e6e8082017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 35V, Negativesplash10-0udi-0190000000-b6ecb3ccb54bdeacbe002017-08-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-001i-0090000000-0fc99cafec6819d2ed992017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 25V, Negativesplash10-0ue9-0090000000-047f42a0080b13e6e8082017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 35V, Negativesplash10-0udi-0190000000-b6ecb3ccb54bdeacbe002017-09-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0ue9-0090000000-047f42a0080b13e6e8082017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0udi-0190000000-b6ecb3ccb54bdeacbe002017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0udi-0190000000-b6ecb3ccb54bdeacbe002021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 25V, Positivesplash10-0ue9-0090000000-047f42a0080b13e6e8082021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-1f1ea0dd05dbee28d4e42015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-97092385a9757235e8bd2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2940000000-b27839d1bd3c597280c52015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-cff39ff10183d20a6a632015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-6df1d387993a2f57859a2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001a-3960000000-202faa874c0605f999132015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-60166d79143e3c19fb0f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-6d945b8076de57405e102021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gwr-0190000000-e24e72826420b1263f192021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-03c912f44b4d54fe7f1b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-03c912f44b4d54fe7f1b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-0090000000-677df410d4f3e43951ea2021-09-23View Spectrum

Food Sources

NameGroup
Red cloverPulses and beans PublicationsShow

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