Structure Database (LMSD)

Common Name
(3'-sulfo)Galbeta-Cer(d18:1/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
  • C24(OH) Sulfatide
LM ID
LMSP06020014
Status
Active
Exact Mass
Calculate m/z
907.641851
Formula
Abbrev
Abbrev Chains
SHexCer 18:1;O2/24:0;O


Download as...
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)
QTTLKKFUOJQIRB-HGCIHWEXSA-N
InChi (Click to copy)
InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42?,43+,44-,45+,46-,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 956.31
Topological Polar Surface Area 214.38
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 13.42
Molar Refractivity 251.91

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Created at
-
Updated at
27th Jul 2021