Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601GT07
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)
FRBHUGVLKITARX-DFQZJDHJSA-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(128)112-58(59(125)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-146-101-86(140)84(138)93(68(51-120)154-101)159-105-89(143)97(79(133)64(47-116)150-105)162-100-74(111-57(6)124)82(136)92(67(50-119)153-100)158-104-88(142)96(78(132)63(46-115)149-104)161-99-73(110-56(5)123)81(135)91(66(49-118)152-99)157-103-87(141)95(77(131)62(45-114)148-103)160-98-72(109-55(4)122)80(134)90(65(48-117)151-98)156-102-85(139)83(137)76(130)69(155-102)53-147-107(106(144)145)43-60(126)71(108-54(3)121)94(163-107)75(129)61(127)44-113/h21-22,39,41,58-69,71-105,113-120,125-127,129-143H,7-20,23-38,40,42-53H2,1-6H3,(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,128)(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](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@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[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(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