In-Silico Structure Database (LMISSD)

Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0506AA05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1265.858764
Formula
C66H123NO21
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
DRFHDWAOTSNMHA-PXFMWPHRSA-N
InChi (Click to copy)
InChI=1S/C66H123NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(73)67-46(47(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-81-63-58(79)57(78)60(51(43-70)85-63)86-65-59(80)61(55(76)50(42-69)83-65)87-66-62(56(77)54(75)49(41-68)84-66)88-64-53(74)48(72)40-45(3)82-64/h36,38,45-51,53-66,68-72,74-80H,4-35,37,39-44H2,1-3H3,(H,67,73)/b38-36+/t45?,46-,47+,48?,49?,50?,51?,53-,54-,55-,56-,57+,58?,59?,60+,61-,62?,63+,64-,65-,66?/m0/s1
SMILES (Click to copy)

References

Other Databases

PubChem CID
44261856

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 4
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1300.02
Topological Polar Surface Area 374.21
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 12.45
Molar Refractivity 344.84