In-Silico Structure Database (LMISSD)

O OH HO HO O OH H NH O OH H
Common Name
GalCer(d18:1/24:1(15Z))
Systematic Name
Galβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0501AC07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
809.674469
Formula
C48H91NO8
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
WBOZIXHPUPAOIA-FBAIHPJSSA-N
InChi (Click to copy)
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43?,45-,46-,47?,48+/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260154

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 900.00
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 12.86
Molar Refractivity 239.59