In-Silico Structure Database (LMISSD)

HO O OH OH O O OH OH O HO O OH OH OH O HO O OH O H OH O NH H
Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0506AA08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1291.874414
Formula
C68H125NO21
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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]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
RAPADINOJBCRCY-HERKVDPNSA-N
InChi (Click to copy)
InChI=1S/C68H125NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(75)69-48(49(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-83-65-60(81)59(80)62(53(45-72)87-65)88-67-61(82)63(57(78)52(44-71)85-67)89-68-64(58(79)56(77)51(43-70)86-68)90-66-55(76)50(74)42-47(3)84-66/h18-19,38,40,47-53,55-68,70-74,76-82H,4-17,20-37,39,41-46H2,1-3H3,(H,69,75)/b19-18-,40-38+/t47?,48-,49+,50?,51?,52?,53?,55-,56-,57-,58-,59+,60?,61?,62+,63-,64?,65+,66-,67-,68?/m0/s1
SMILES (Click to copy)

References

Other Databases

PubChem CID
44261859

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 4
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1331.98
Topological Polar Surface Area 374.21
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 13.00
Molar Refractivity 353.98