Structure Database (LMSD)
Common Name
Plakoside B
Systematic Name
Synonyms
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VXRKQDJTQHPQIU-LRLWHHAYSA-N
InChi (Click to copy)
InChI=1S/C59H107NO9/c1-5-7-9-11-13-16-22-28-34-47-42-49(47)36-30-24-18-15-19-26-32-38-52(62)51(45-68-59-57(67-41-40-46(3)4)56(65)55(64)54(44-61)69-59)60-58(66)53(63)39-33-27-21-20-25-31-37-50-43-48(50)35-29-23-17-14-12-10-8-6-2/h15,19,21,27,40,47-57,59,61-65H,5-14,16-18,20,22-26,28-39,41-45H2,1-4H3,(H,60,66)/b19-15-,27-21-/t47-,48-,49+,50+,51+,52-,53-,54-,55+,56+,57-,59-/m1/s1
SMILES (Click to copy)
[C@@H](CO[C@H]1[C@H](OC/C=C(\C)/C)[C@@H](O)[C@@H](O)[C@@H](CO)O1)(NC([C@H](O)CC/C=C\CCCC[C@@]1([H])C[C@@]1([H])CCCCCCCCCC)=O)[C@H](O)CCC/C=C\CCCC[C@@]1([H])C[C@@]1([H])CCCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Plakortis simplex
(#252963)
Homoscleromorpha
(#80999)
Glycolipids from Sponges. 6.1 Plakoside A and B, Two Unique Prenylated Glycosphingolipids with Immunosuppressive Activity from the Marine Sponge Plakortis simplex,
J. Am. Chem. Soc., 1997
J. Am. Chem. Soc., 1997
DOI:
10.1021/ja9727225
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
3
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
1071.73
Topological Polar Surface Area
160.01
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
15.66
Molar Refractivity
288.34
Admin
Created at
18th Apr 2021
Updated at
18th Apr 2021