Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601ER07
Formula
Exact Mass
Calculate m/z
2358.21931
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KRNLMXPWHJEEAI-HJHZFHEXSA-N
InChi (Click to copy)
InChI=1S/C107H187N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(127)112-58(59(124)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-146-101-88(141)85(138)94(67(50-119)154-101)160-104-89(142)96(78(131)63(46-115)150-104)161-99-74(111-57(6)123)82(135)93(66(49-118)153-99)159-105-90(143)97(79(132)68(155-105)52-147-98-72(109-55(4)121)80(133)91(64(47-116)151-98)157-102-86(139)83(136)76(129)62(45-114)149-102)162-100-73(110-56(5)122)81(134)92(65(48-117)152-100)158-103-87(140)84(137)77(130)69(156-103)53-148-107(106(144)145)43-60(125)71(108-54(3)120)95(163-107)75(128)61(126)44-113/h21-22,39,41,58-69,71-105,113-119,124-126,128-143H,7-20,23-38,40,42-53H2,1-6H3,(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,127)(H,144,145)/b22-21-,41-39+/t58-,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-,107+/m0/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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H](O)[C@H](O)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
163
Rings
9
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2230.59
Topological Polar Surface Area
893.55
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
51
logP
9.25
Molar Refractivity
589.17
Admin
Created at
-
Updated at
26th Jul 2021