3DMET: B02312

Universal description

 
Entry B02312
Name crocetin; 8,8'-diapocarotene-8,8'-dioic acid
Formula C20H24O4
Weight 328.406
Canonical SMILES C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O)/C=C/C=C(\C)/C(=O)O
InChI 1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
KEGG C08588
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 328.408
LogP(o/w) 3.984
SlogP 4.6094
LogS -6.95216
SMR 9.77196
TPSA (A2) 74.6
Number of rings 0
Number of atoms 48
   Chiral atoms 0
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 24
Number of bonds 47
   Single bonds 38
   Rotatable single bonds 8
   Double bonds 9
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 351
ASA (A2) 695.577
VSA (A2) 406.366
Density 0.935635
Diameter 17
Dipole (debye) 0.00644976
Globularity 0.00329535
Potential energy (kcal/mol) 20.4664
   angle bend energy 13.2934
   electrostatic energy -30.7261
   non-bond energy 13.8358
   out-of-plane energy 0.000127652
   solvation energy -12.8661
   bond stretch-bend energy 0.903968
   torsion energy -11.3678
   Van del Waals energy 44.5618