(3Β,5Α,22Β,25S)-SPIROSOLAN-3-YL O-Β-D-GLUCOPYRANOSYL-(1→2)-O-Β-D-GLUCOPYRANOSYL-(1→4)-Β-D-GALACTOPYRANOSIDE (BETA-TOMATINE)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID001109910

Structure

InChI Key DMUPZSDWJVULSC-MMQVRIEESA-N
Smiles C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1
InChI
InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H75NO17
Molecular Weight 901.5
AlogP -1.16
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 9.0
Polar Surface Area 278.94
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 17406-46-1
NORMAN SUSDAT
PubChem 57343581
ChemSpider 58837335.0
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