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
Formula
Exact Mass
Calculate m/z
1059.777221
Status
Active

Classification

References

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

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

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

Admin

Created at
-
Updated at
26th Jul 2021