3DMET: B01916

Universal description
 
Entry B01916
Name 3-Ketosucrose; 3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside
Formula C12H20O11
Weight 340.101
Canonical SMILES C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@](=O)([OH-])O[C@@H](CCC(=O)[OH-])C(=O)[OH-])[C@@H](O)[C@H]2O)cc1)C3=Nc4c(N[C@H]3C)nc(N)[nH]c4=O
InChI 1/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-39,41-43,45,47H,7-11H2,1-2H3,(H4,31,33,35,36,44)/q-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1
CASRN® 1883-12-1
COMPOUND C05731
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -3
Weight 771.65
LogP(o/w) -3.209
SlogP -7.29823
LogS -3.55643
SMR 17.1695
TPSA (A2) 356.37
Number of rings 4
Number of atoms 93
   Chiral atoms 11
   H-bond acceptor 12
   H-bond donor 9
   Acidic atoms 6
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 53
Number of bonds 96
   Single bonds 84
   Rotatable single bonds 19
   Double bonds 6
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 649
ASA (A2) 1159.18
VSA (A2) 743.938
Density 1.19364
Diameter 30
Dipole (debye) 0
Globularity 0.0310906
Potential energy (kcal/mol) 42.0116
   angle bend energy 64.1029
   electrostatic energy -167.839
   non-bond energy -87.5159
   out-of-plane energy 0.137242
   solvation energy -506.073
   bond stretch-bend energy -7.72967
   torsion energy 41.3433
   Van del Waals energy 80.3229

Three-dimensionalizing operation
converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry