In-Silico Structure Database (LMISSD)

O OH O O HO NH OH OH O HO O OH OH OH O HO HO OH O O O HO NH OH O HO O H OH O NH H OH O O HO OH O
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0505AL07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1701.991692
Formula
C82H147N3O33
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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]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
FXORGWWXTFLFMM-CEWRSPQASA-N
InChi (Click to copy)
InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)67(102)74(57(46-91)113-79)116-82-71(106)76(63(98)54(43-88)110-82)118-78-60(84-49(4)93)65(100)73(56(45-90)112-78)115-81-70(105)75(62(97)53(42-87)109-81)117-77-59(83-48(3)92)64(99)72(55(44-89)111-77)114-80-68(103)66(101)61(96)52(41-86)108-80/h19-20,37,39,50-57,59-82,86-91,94,96-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61-,62-,63-,64+,65+,66-,67+,68?,69?,70?,71?,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44261066

Calculated Physicochemical Properties

Heavy Atoms 118
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1662.87
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 10.85
Molar Refractivity 441.21