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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfinyl-N-sulfooxy-pentanimidothioate

PubChem CID: 656557

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Compound Synonyms Glucoraphanin, 21414-41-5, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfinyl-N-sulfooxy-pentanimidothioate, 4-methylsulfinylbutyl glucosinolate, AKOS032960793, Glucoraphanin (4-Methylsulfinylbutyl-GS), [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate, C08419, [(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid, [(E)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid, 5-methylsulfinyl-N-sulfoxy-thiovalerimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester, ss-D-Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)-N-(sulfooxy)pentanimidate], Glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate), ss-D- (8CI), 4-Methylsulfinylbutyl glucosinolate, Glucorafanin, Glucoraphanin, Sulforaphane glucosinolate
Topological Polar Surface Area 236.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 593.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C12H23NO10S3
Prediction Swissadme 0.0
Inchi Key GMMLNKINDDUDCF-SISVVIKZSA-N
Fcsp3 0.9166666666666666
Logs -0.138
Rotatable Bond Count 10.0
Logd -1.884
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfinyl-N-sulfooxy-pentanimidothioate
Prediction Hob Swissadme 0.0
Exact Mass 437.048
Formal Charge 0.0
Monoisotopic Mass 437.048
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 437.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Esol -0.5884868000000011
Inchi 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)/t7-,9-,10+,11-,12+,25?/m1/s1
Smiles CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

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  • 12. Outgoing r'ship FOUND_IN to/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 20. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Ulmus Americana (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Waltheria Americana (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Ximenia Americana (Plant) Rel Props:Reference:
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