Structure Database (LMSD)

Common Name
Plakoside B
Systematic Name
Synonyms
LM ID
LMSP01080080
Status
Active
Exact Mass
Calculate m/z
973.794584
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

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Created at
18th Apr 2021
Updated at
18th Apr 2021