Identification

PhytoHub ID
PHUB001212
Name
Isoferulic acid-3'-sulfate
Systematic Name
4’-methoxycinnamic acid-3'-sulfate
Synonyms
  • 4-methoxycinnamic acid-3-sulfate
  • isoferulic acid-3-sulfate
  • isoferulic acid-3’-sulfate
CAS Number
Not Available
Average Mass
274.247
Monoisotopic Mass
274.014723364
Chemical Formula
C10H10O7S
IUPAC Name
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid
InChI Key
DCMKMHVTKFJMAU-HWKANZROSA-N
InChI Identifier
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
SMILES
[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.19e-01 g/l
LogS (ALOGPS)
-2.82
LogP (ALOGPS)
-0.33
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
110.13000000000001
Refractivity
61.49580000000002
Polarizability
24.6667859561396
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-4.91614539135131
pKa (strongest acidic)
-2.199789619611262
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Dihydrocaffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesPhenylpropanoic acidsShow Precursor
Caffeic acid(Poly)phenol metabolitesPhenolic acid metabolitesCinnamic acidsShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
Caffeic acidAmerican cranberryFruit, Berries PublicationsShow
Caffeic acidAppleFruit, Pomes PublicationsShow
Caffeic acidApple juiceBeverages, Non-alcoholic PublicationsShow
Caffeic acidBlackberryFruit, Berries PublicationsShow
Dihydrocaffeic acidBlueberryFruit, BerriesShow
Caffeic acidBlueberryFruit, Berries PublicationsShow
Dihydrocaffeic acidBroccoliVegetables, CabbagesShow
Caffeic acidBroccoliVegetables, Cabbages PublicationsShow
Caffeic acidCarrotVegetables, Root vegetables PublicationsShow
Dihydrocaffeic acidCiderBeverages, AlcoholicShow
Caffeic acidCiderBeverages, Alcoholic PublicationsShow
Dihydrocaffeic acidCoffeeCoffee and coffee productsShow
Caffeic acidCoffeeCoffee and coffee products PublicationsShow
Dihydrocaffeic acidCommon wheatCereals and cereal productsShow
Caffeic acidCommon wheatCereals and cereal products PublicationsShow
Dihydrocaffeic acidCornCereals and cereal productsShow
Caffeic acidEggplantVegetables, Fruit vegetables PublicationsShow
Caffeic acidEuropean cranberryFruit, Berries PublicationsShow
Caffeic acidEuropean plumFruit, Drupes PublicationsShow
Dihydrocaffeic acidGrapesFruit, BerriesShow
Dihydrocaffeic acidLemonFruit, CitrusShow
Dihydrocaffeic acidLettuceVegetables, Leaf vegetablesShow
Dihydrocaffeic acidLimeFruit, CitrusShow
Caffeic acidMateBeverages, Non-alcoholic PublicationsShow
Dihydrocaffeic acidOlive, blackFruit, Drupes PublicationsShow
Caffeic acidOlive, blackFruit, Drupes PublicationsShow
Dihydrocaffeic acidOlive, greenFruit, Drupes PublicationsShow
Caffeic acidOlive, greenFruit, Drupes PublicationsShow
Caffeic acidPearFruit, Pomes PublicationsShow
Dihydrocaffeic acidSpinachVegetables, Leaf vegetablesShow
Caffeic acidStrawberryFruit, Berries PublicationsShow
Caffeic acidSweet cherryFruit, Drupes PublicationsShow
Caffeic acidTomatoVegetables, Fruit vegetables PublicationsShow
Dihydrocaffeic acidWheat breadCereals and cereal productsShow
Caffeic acidWhite wine grapeFruit, Berries PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Dihydrocaffeic acid Isoferulic acid-3'-sulfateraturineC10H10O7S274.014723364 Publications
Caffeic acid Isoferulic acid-3'-sulfatehumanplasmaC10H10O7S274.014723364 Publications
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