Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601FZ06
Formula
Exact Mass
Calculate m/z
2696.376995
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)
QZBXAIIIWXXANQ-RPWUYENZSA-N
InChi (Click to copy)
InChI=1S/C121H213N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(143)126-63(64(140)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-165-113-96(159)93(156)103(74(55-135)175-113)179-116-97(160)105(84(147)68(49-129)169-116)181-111-79(124-61(6)138)89(152)100(72(53-133)173-111)177-117-98(161)106(182-112-80(125-62(7)139)90(153)101(73(54-134)174-112)178-118-99(162)107(85(148)69(50-130)170-118)186-121(120(163)164)46-65(141)77(122-59(4)136)104(185-121)82(145)66(142)47-127)87(150)75(176-117)57-166-110-78(123-60(5)137)88(151)102(71(52-132)172-110)180-119-109(184-114-94(157)91(154)81(144)58(3)167-114)108(86(149)70(51-131)171-119)183-115-95(158)92(155)83(146)67(48-128)168-115/h42,44,58,63-75,77-119,127-135,140-142,144-162H,8-41,43,45-57H2,1-7H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,163,164)/b44-42+/t58-,63+,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,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+,112+,113-,114-,115-,116+,117+,118+,119+,121+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
186
Rings
11
Aromatic Rings
0
Rotatable Bonds
79
Van der Waals Molecular Volume
2529.82
Topological Polar Surface Area
1035.76
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
60
logP
10.08
Molar Refractivity
667.96
Admin
Created at
-
Updated at
26th Jul 2021