Structure database (LMSD)

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LM IDLMSP01080017
Common NamePlakoside A
Systematic Name-
Synonyms-
Exact Mass
947.7789 (neutral)    Calculate m/z:
FormulaC57H105NO9
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID42608353
InChIKeyYYLGLAVLOKSOMN-RLBRETAGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1OC/C=C(\C)/C)(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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms67Rings3Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
1039.77Topological Polar
Surface Area
160.01Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP15.11Molar
Refractivity
279.20