Identification

PhytoHub ID
PHUB000815
Name
Glucoraphenin
Systematic Name
4-Methylsulfinyl-3-butenyl-glucosinolate
Synonyms
  • 4-(Methylsulfinyl)but-3-enylglucosinolate
  • 4-Methylsulfinyl-3-butenyl glucosinolate
  • 4-Methylsulfinylbut-3-enyl glucosinolate
CAS Number
Not Available
Average Mass
434.47
Monoisotopic Mass
434.02548295
Chemical Formula
C12H20NO10S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E,4E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pent-4-en-1-yl]sulfanyl}oxane-3,4,5-triol
InChI Key
ZFLXCZJBYSPSKU-SVMBXWEMSA-M
InChI Identifier
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8+/t7?,9-,10+,11?,12+,25?/m1/s1
SMILES
CS(=O)\C=C\CC\C(S[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)=N/OS([O-])(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.21e+01 g/l
LogS (ALOGPS)
-1.31
LogP (ALOGPS)
-0.89
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
9
Polar Surface Area
186.00999999999996
Refractivity
92.6282
Polarizability
39.76358284209705
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.48045352730874175
pKa (strongest acidic)
-3.6951153032040827
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Glucosinolates
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Cabbage, redVegetables, Cabbages PublicationsShow
RadishVegetables, Root vegetables PublicationsShow
Radish sproutsVegetables, CabbagesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoraphenin Sulforaphenehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC6H9NOS2175.012556262 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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