Identification

PhytoHub ID
PHUB000817
Name
Neoglucobrassicin
Synonyms
  • 1-Methoxy-3-indolylmethylglucosinolate
  • 1-methoxyindol-3-ylmethyl glucosinolate
CAS Number
Not Available
Average Mass
477.48
Monoisotopic Mass
477.064310812
Chemical Formula
C17H21N2O10S2
IUPAC Name
(E)-[2-(1-methoxyindol-3-yl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate
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

Calculated Properties

Solubility (ALOGPS)
2.85e+00 g/l
LogS (ALOGPS)
-2.24
LogP (ALOGPS)
0.26
Hydrogen Acceptors
10
Hydrogen Donors
4
Rotatable Bond Count
8
Polar Surface Area
183.09999999999997
Refractivity
107.76939999999999
Polarizability
45.18675455861271
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-0.35294585737401885
pKa (strongest acidic)
-3.5140521076486637
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Taxonomy

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

Spectra

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
Cabbage, redVegetables, Cabbages PublicationsShow
Cabbage, WhiteVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
KaleVegetables, Cabbages PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Savoy cabbageVegetables, Cabbages PublicationsShow
Swede (Rutabaga)Vegetables, Root vegetables PublicationsShow
TurnipVegetables, Root vegetables PublicationsShow

Metabolism

No metabolism information available

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