Cas no 4356-52-9 (glucobrassicin)
glucobrassicin structure
Product Name:glucobrassicin
CAS No:4356-52-9
MF:C16H20N2O9S2
MW:448.468002319336
CID:929034
PubChem ID:9601691
Update Time:2025-04-19
glucobrassicin Chemical and Physical Properties
Names and Identifiers
-
- glucobrassicin
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
- GLUCOBRASSICIN, POTASSIUM SALT
- indol-3-ylmethylglucosinolate
- Glucobrassicine
- 3-Indolylmethylglucosinolate potassium salt
- 3-Indolylmethylglucosinolate
- 3-Indolylmethyl glucosinolate
- 3-IMG
- Indolylmethyl glucosinolate
- Glucobrassicin (3-Indolmethyl-GS)
- 4356-52-9
- C05837
- NS00094481
- CHEBI:29028
- Q906037
- DTXSID60963046
- 1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
- EA6EH0IU89
- Q27109856
- .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(N-(SULFOOXY)-1H-INDOLE-3-ETHANIMIDATE), Z-
- indol-3-ylmethyl glucosinolate
- beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-1H-indole-3-ethanimidate)
- 1ST157698K
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
- UNII-EA6EH0IU89
- GLUCOPYRANOSE, 1-THIO-, 1-INDOLE-3-ACETOHYDROXIMATE NO-(HYDROGEN SULFATE), .BETA.-D-
- 3-INDOLEGLUCOBRASSICIN
- Glucobrassicin potassium salt
- 4356-52-9 (Free acid)
- Indolylmethylglucosinolate
- 1-S-[(1E)-2-(1H-Indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose #
- DNDNWOWHUWNBCK-LDADJPATSA-N
-
- Inchi： 1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1
- InChI Key： DNDNWOWHUWNBCK-JZYAIQKZSA-N
- SMILES： S(C(CC1=CNC2C=CC=CC1=2)=NOS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Computed Properties
- Exact Mass: 447.05327
- Monoisotopic Mass: 448.06102257g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 29
- Rotatable Bond Count: 7
- Complexity: 686
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 216?2
- XLogP3: -0.1
Experimental Properties
- Density: 1.808
- PSA: 184.73
glucobrassicin Related Literature
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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