In-Silico Structure Database (LMISSD)

O OH HO HO O OH H NH O OH H
Common Name
GalCer(d18:1/26:1(17Z))
Systematic Name
Galβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0501AC08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
837.705769
Formula
C50H95NO8
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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)
LVROXDRMMJVBGH-KSXYFSBASA-N
InChi (Click to copy)
InChI=1S/C50H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45?,47-,48-,49?,50+/m0/s1
SMILES (Click to copy)
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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
44260155

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 934.60
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 13.64
Molar Refractivity 248.83