Structure database (LMSD)

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LM IDLMSP05000001
Common NameSyriacin
Systematic NameN-(34S-methyl-5Z,9Z,12Z,15Z,18Z,21Z-hexatriacontahexaenoyl)-1-sulfo-β-D-
fucosyl-(16R-methyl-sphing-4-enine)
Synonyms-
Exact Mass
1059.7772 (neutral)    Calculate m/z:
FormulaC62H109NO10S
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassOther Neutral glycosphingolipids [SP0500]
PubChem CID52931241
InChIKeyWZUKTNXZDFHDIT-GBIDCJMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C62H109NO10S/c1-6-53(3)48-44-40-36-32-28-26-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-27-29-35-39-43-47-51-58(65)63-56(52-71-74(69,70)73-62-61(68)60(67)59(66)55(5)72-62)57(64)50-46-42-38-34-31-30-33-37-41-45-49-54(4)7-2/h8,10-11,13-14,16-17,19,23,25,35,39,46,50,53-57,59-62,64,66-68H,6-7,9,12,15,18,20-22,24,26-34,36-38,40-45,47-49,51-52H2,1-5H3,(H,63,65)/b10-8-,13-11-,16-14-,19-17-,25-23-,39-35-,50-46+/t53-,54+,55+,56-,57+,59-,60?,61?,62-/m0/s1
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SMILES
C(N[C@](COS(=O)(=O)O[C@@H]1O[C@H](C)[C@H](O)C(O)C1O)([H])[C@]([H])(O)/C=C/CCCCCCCCCC[C@H](C)CC)(CCC/C=C\CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC[C@@H](C)CC)=O
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StatusActive
ReferencesSyriacin, a novel unusual sulfated ceramide glycoside from the freshwater sponge Ephydatia syriaca (Porifera, Demospongiae, Spongillidae) Tomas Rezankaa,Karel Siglera and Valery M. Dembitsky Tetrahedron Volume 62, Issue 25, 19 June 2006, Pages 5937-5943
Calculated physicochemical properties (?):
 Heavy Atoms74Rings1Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1165.09Topological Polar
Surface Area
173.92Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP18.00Molar
Refractivity
311.77