Structure Database (LMSD)

Common Name
Syriacin
Systematic Name
N-(34S-methyl-5Z,9Z,12Z,15Z,18Z,21Z-hexatriacontahexaenoyl)-1-sulfo-β-D-fucosyl-(16R-methyl-sphing-4-enine)
Synonyms
LM ID
LMSP05000001
Status
Active
Exact Mass
Calculate m/z
1059.777221
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WZUKTNXZDFHDIT-XZEQRQEDSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C(N[C@](COS(=O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O1)([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

References

Reference
Syriacin, 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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Syriacin, a novel unusual sulfated ceramide glycoside from the freshwater sponge Ephydatia syriaca (Porifera, Demospongiae, Spongillidae),
Tetrahedron, 2006

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 1
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1165.09
Topological Polar Surface Area 173.92
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 18.00
Molar Refractivity 311.77

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Created at
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Updated at
26th Jul 2021