precursor

Showing entry for Glucoraphenin

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
Similar Structures

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 Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Inter-Individual Variations in Metabolism

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