precursor

Showing entry for Glucoraphanin

Identification

PhytoHub ID
PHUB000814
Name
Glucoraphanin
Systematic Name
4-Methylsulfinylbutyl-glucosinolate
Synonyms
  • 1-isothiocyanato-4-(methylsulfinyl)butane
  • 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
  • 4-(Methylsulfinyl)butylglucosinolate
  • 4-Methylsulfinylbutyl glucosinolate
CAS Number
Not Available
Average Mass
436.49
Monoisotopic Mass
436.041133014
Chemical Formula
C12H22NO10S3
IUPAC Name
(3S,4S,6S)-2-(hydroxymethyl)-6-{[(1E)-5-methanesulfinyl-1-[(sulfonatooxy)imino]pentyl]sulfanyl}oxane-3,4,5-triol
InChI Key
GMMLNKINDDUDCF-HTTMVCNMSA-M
InChI Identifier
InChI=1S/C12H23NO10S3/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/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7?,9-,10+,11?,12+,25?/m1/s1
SMILES
CS(=O)CCCC\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)
2.47e+01 g/l
LogS (ALOGPS)
-1.26
LogP (ALOGPS)
-0.98
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
10
Polar Surface Area
186.00999999999996
Refractivity
92.4973
Polarizability
40.76342761559253
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.44263264665621455
pKa (strongest acidic)
-3.7136513569538323
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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