precursor

Showing entry for Anthenobilic acid

Identification

PhytoHub ID
PHUB002708
Name
Anthenobilic acid
Systematic Name
2,3-dihydroxy-trans-cinnamic acid
Synonyms
Not Available
CAS Number
31082-90-3
Average Mass
180.159
Monoisotopic Mass
180.042258738
Chemical Formula
C9H8O4
IUPAC Name
(2E)-3-(2,3-dihydroxyphenyl)prop-2-enoic acid
InChI Key
SIUKXCMDYPYCLH-SNAWJCMRSA-N
InChI Identifier
InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+
SMILES
OC(=O)\C=C\C1=C(O)C(O)=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.66e+00 g/l
LogS (ALOGPS)
-2.04
LogP (ALOGPS)
1.66
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
47.0217
Polarizability
17.206795211569627
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.301002878847683
pKa (strongest acidic)
3.482416775205874
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-98aa50e6e9bf94a15e972016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-1900000000-6c0321e0be42f1c0d8cf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9600000000-159d189c7ec4cba025682016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-26db0d20f46a97dc93152016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-c444f8d8101c35e6ffe02016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-7ae416ed952d0efb152c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0900000000-50d20b5f719c942007ce2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ri-0900000000-6ad36236445f0071fd662021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kd0-9500000000-275e53c97be478ed29162021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0900000000-a54c94dd8b9d66011f762021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a896ae42cec38ed3ac3e2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-3900000000-fd7059f1532edf5f80b72021-09-25View Spectrum

Food Sources

NameGroup
Roman camomileHerbs and Spices 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

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