3DMET: B05148

Universal description
 
Entry B05148
Name 3-Deoxy-D-manno-octulosonyl-lipid IV(A); KDO-lipid IV(A); 3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta- hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate
Formula C76H142N2O30P2
Weight 1624.9123
Canonical SMILES CCCCCCCCCCCC(O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCC)[C@@H](OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(=O)O)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CC(O)CCCCCCCCCCC
InChI 1/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53?,54?,55?,56?,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1
 

2D and 3D structures/descriptors
 
2D Structure of KEGG

Link to COMPOUND:C06024.
3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 1625.903965
LogP(o/w) 10.12374
SlogP 6.4027
LogS -19.46551
SMR 40.23616
TPSA (A2) 509.84
Number of rings 3
Number of atoms 252
   Chiral atoms 19
   H-bond acceptor 28
   H-bond donor 19
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 110
Number of bonds 254
   Single bonds 249
   Rotatable single bonds 65
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 1560.625
ASA (A2) 2479.96759
VSA (A2) 1794.672902
Density 1.041828734
Diameter 38
Dipole (debye) 3.017822054
Globularity 0.02014499892
Potential energy (kcal/mol) -78.02544337
   angle bend energy 38.51751875
   electrostatic energy -195.6298454
   non-bond energy -45.52382045
   out-of-plane energy 0.03589205268
   solvation energy 84.61458751
   bond stretch-bend energy -0.1391318517
   torsion energy -90.16439144
   Van del Waals energy 150.1060249

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
judged as Undefined chiral atoms