Structure Database (LMSD)

Common Name
Plakoside A
Systematic Name
Synonyms
LM ID
LMSP01080017
Status
Active
Exact Mass
Calculate m/z
947.778934
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)
YYLGLAVLOKSOMN-XRSUHTKSSA-N
InChi (Click to copy)
InChI=1S/C57H105NO9/c1-5-7-9-11-13-15-20-26-32-45-40-47(45)34-28-22-17-18-24-31-37-51(61)56(64)58-49(43-66-57-55(65-39-38-44(3)4)54(63)53(62)52(42-59)67-57)50(60)36-30-25-19-23-29-35-48-41-46(48)33-27-21-16-14-12-10-8-6-2/h18,24,38,45-55,57,59-63H,5-17,19-23,25-37,39-43H2,1-4H3,(H,58,64)/b24-18-/t45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,57-/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)CCCCCCC[C@@]1([H])C[C@@]1([H])CCCCCCCCCC

References

Reference
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
DOI: 10.1021/ja9727225

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 67
Rings 3
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 1039.77
Topological Polar Surface Area 160.01
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 15.11
Molar Refractivity 279.20

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Created at
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Updated at
18th Apr 2021