Structure Database (LMSD)
Common Name
Liamocin B1
Systematic Name
Synonyms
3D model of Liamocin B1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
AEJBPEGONUZZFK-KXXWGKSRSA-N
InChi (Click to copy)
InChI=1S/C46H86O18/c1-5-9-13-17-31(48)21-32(49)26-42(56)62-37(19-15-11-7-3)23-34(51)28-44(58)64-38(20-16-12-8-4)24-35(52)27-43(57)63-36(18-14-10-6-2)22-33(50)25-41(55)61-30-40(54)46(60)45(59)39(53)29-47/h31-40,45-54,59-60H,5-30H2,1-4H3/t31?,32?,33?,34?,35?,36?,37?,38?,39-,40-,45-,46-/m1/s1
SMILES (Click to copy)
C(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(OC(CC(O)CC(O)CCCCC)=O)CCCCC)=O)CCCCC)=O)CCCCC)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
952.02
Topological Polar Surface Area
307.50
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
6.95
Molar Refractivity
242.37
Admin
Created at
22nd Oct 2019
Updated at
5th Mar 2021