In-Silico Structure Database (LMISSD)

NH HO O O OH O OH HO O O OH O HO OH O HO O O O HO OH O OH OH HO OH O N H HO O OH NH HO O O OH O H H NH O OH O O OH OH O HO O OH O OH HO
Systematic Name
Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505CL08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2241.213101
Formula
C104H184N4O47
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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]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
ONHPBIPYQMIQEU-JXBDPPMESA-N
InChi (Click to copy)
InChI=1S/C104H184N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(120)108-58(59(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-138-99-86(135)83(132)92(66(51-115)147-99)151-102-87(136)93(75(124)62(47-111)142-102)153-97-71(107-57(6)118)79(128)90(65(50-114)146-97)150-103-88(137)94(154-98-70(106-56(5)117)78(127)89(64(49-113)145-98)149-101-85(134)81(130)73(122)60(45-109)141-101)76(125)67(148-103)53-139-96-69(105-55(4)116)77(126)91(63(48-112)144-96)152-104-95(82(131)74(123)61(46-110)143-104)155-100-84(133)80(129)72(121)54(3)140-100/h21-22,41,43,54,58-67,69-104,109-115,119,121-137H,7-20,23-40,42,44-53H2,1-6H3,(H,105,116)(H,106,117)(H,107,118)(H,108,120)/b22-21-,43-41+/t54?,58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72+,73-,74-,75-,76-,77+,78+,79+,80?,81-,82-,83+,84-,85?,86?,87?,88?,89+,90+,91+,92+,93-,94-,95?,96+,97-,98-,99+,100+,101-,102-,103-,104-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](OCC3O[C@H](O[C@H]4C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)C5O)C(NC(C)=O)[C@@H]4O)C(O)[C@H](O[C@H]4OC(CO)[C@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)[C@@H](O)C4NC(C)=O)[C@@H]3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261483

Calculated Physicochemical Properties

Heavy Atoms 155
Rings 9
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 2137.81
Topological Polar Surface Area 806.92
Hydrogen Bond Donors 29
Hydrogen Bond Acceptors 47
logP 11.14
Molar Refractivity 567.19