PhytoHub: Showing entry for Glucoraphenin

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

External Links

No external links

Taxonomy as Food Phytochemical

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

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

	LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(79.0185,0.1);(98.9779,0.161);(99.5118,0.092);(102.9558,0.216);(182.0034,0.18);(231.9853,0.999);(258.0187,0.22);(394.0493,0.773);(473.9964,0.416)

Food Sources

Name	Group
Cabbage, red	Vegetables, Cabbages	Publications	Show
Daikon radish	Vegetables, Cabbages		Show
Radish	Vegetables, Root vegetables	Publications	Show
Radish sprouts	Vegetables, Cabbages		Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Glucoraphenin		Sulforaphene	human	urine	host metabolism	Not Available	Not Available	Not Available	C₆H₉NOS₂	175.012556262	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Glucoraphenin