PhytoHub: Showing entry for Neoglucobrassicin

Neoglucobrassicin

Identification

PhytoHub ID

PHUB000817

Name

Neoglucobrassicin

Systematic Name

1-Methoxy-3-indolylmethyl-glucosinolate

Synonyms

1-Methoxy-3-indolylmethyl glucosinolate
1-Methoxy-indolylmethyl glucosinolate
1-methoxyindol-3-ylmethyl glucosinolate
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl](1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate

CAS Number

Not Available

Average Mass

478.49

Monoisotopic Mass

478.071587264

Chemical Formula

C₁₇H₂₂N₂O₁₀S₂

IUPAC Name

{[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

InChI Key

PKKMITFKYRCCOL-ABORFPJUSA-M

InChI Identifier

InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13+/t12?,14-,15+,16?,17+/m1/s1

SMILES

CON1C=C(C\C(S[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): Not Available
LogS (ALOGPS): Not Available
LogP (ALOGPS): Not Available
Hydrogen Acceptors: 10
Hydrogen Donors: 5
Rotatable Bond Count: 8
Polar Surface Area: 180.26999999999998
Refractivity: 108.8911
Polarizability: 45.46426223259667
Formal Charge: Not Available
Physiological Charge: Not Available
pKa (strongest basic): -0.35774763095447737
pKa (strongest acidic): -3.5205895771739484
Number of Rings: Not Available
Rule of Five: No
Bioavailability: No
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

Food Sources

Name	Group
Broccoli	Vegetables, Cabbages	Publications	Show
Brussel sprouts	Vegetables, Cabbages	Publications	Show
Cabbage, red	Vegetables, Cabbages	Publications	Show
Cabbage, White	Vegetables, Cabbages	Publications	Show
Cauliflower	Vegetables, Cabbages	Publications	Show
Kale	Vegetables, Cabbages	Publications	Show
pak-choi	Vegetables, Cabbages	Publications	Show
Savoy cabbage	Vegetables, Cabbages	Publications	Show
Swede (Rutabaga)	Vegetables, Root vegetables	Publications	Show
Turnip	Vegetables, Root vegetables	Publications	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
	Broccoli and mustard glucosinolates		Neoglucobrassicin	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₇H₂₂N₂O₁₀S₂	478.071587264	Detailed Intervention Studies

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Neoglucobrassicin