Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FZ02
Formula
Exact Mass
Calculate m/z
2584.251795
Sum Composition
Status
Computationally Generated
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)
CGOSUVXEZAYYNB-MWZCGJNMSA-N
InChi (Click to copy)
InChI=1S/C113H197N5O60/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-68(135)118-55(56(132)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)48-157-105-88(151)85(148)95(66(47-127)167-105)171-108-89(152)97(76(139)60(41-121)161-108)173-103-71(116-53(6)130)81(144)92(64(45-125)165-103)169-109-90(153)98(174-104-72(117-54(7)131)82(145)93(65(46-126)166-104)170-110-91(154)99(77(140)61(42-122)162-110)178-113(112(155)156)38-57(133)69(114-51(4)128)96(177-113)74(137)58(134)39-119)79(142)67(168-109)49-158-102-70(115-52(5)129)80(143)94(63(44-124)164-102)172-111-101(176-106-86(149)83(146)73(136)50(3)159-106)100(78(141)62(43-123)163-111)175-107-87(150)84(147)75(138)59(40-120)160-107/h34,36,50,55-67,69-111,119-127,132-134,136-154H,8-33,35,37-49H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,155,156)/b36-34+/t50-,55+,56-,57+,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+,105-,106-,107-,108+,109+,110+,111+,113+/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]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](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[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@H](O)[C@H](O[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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
178
Rings
11
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2391.42
Topological Polar Surface Area
1035.76
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
60
logP
6.96
Molar Refractivity
631.02
Admin
Created at
-
Updated at
26th Jul 2021