Structure Database (LMSD)

O O OH OH HO O OH NH OH O HO O OH O NH HO O O NH HO HO O OH O OH HO OH O O O OH O OH O HO O OH H NH O OH H OH O HO O OH NH HO O O OH O O OH HO O O OH
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505CC05
Formula
Exact Mass
Calculate m/z
2418.276825
Sum Composition
Status
Active (generated by computational methods)

Main

Classification

String Representations

InChiKey (Click to copy)
FKTKRZJZWLQYQU-FBLBKNSOSA-N
InChi (Click to copy)
InChI=1S/C110H195N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(130)115-59(60(129)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-148-105-87(143)85(141)94(68(51-123)158-105)161-109-89(145)98(78(134)63(46-118)153-109)166-103-73(113-57(6)127)82(138)92(66(49-121)156-103)159-107-88(144)97(77(133)62(45-117)151-107)165-102-72(112-56(5)126)83(139)93(67(50-122)155-102)160-108-90(146)100(80(136)64(47-119)152-108)167-104-74(114-58(7)128)96(163-106-86(142)84(140)75(131)54(3)149-106)95(69(52-124)157-104)162-110-91(147)99(79(135)65(48-120)154-110)164-101-71(111-55(4)125)81(137)76(132)61(44-116)150-101/h40,42,54,59-69,71-110,116-124,129,131-147H,8-39,41,43-53H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,130)/b42-40+/t54-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,105-,106-,107+,108+,109+,110+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 167
Rings 10
Aromatic Rings 0
Rotatable Bonds 71
Van der Waals Molecular Volume 2284.20
Topological Polar Surface Area 897.01
Hydrogen Bond Donors 32
Hydrogen Bond Acceptors 52
logP 10.27
Molar Refractivity 605.33

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Created at
-
Updated at
26th Jul 2021